ISISHOST03240423062D 1 1.00000 0.00000 2207 23 24 0 1 0 999 V2000 0.1207 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0.8414 -0.3414 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5897 -0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0.1207 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5586 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3103 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5897 -1.1690 0.0000 I 0 0 0 0 0 0 0 0 0 -0.5897 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0.8414 1.3172 0.0000 I 0 0 0 0 0 0 0 0 0 2.2793 -0.3414 0.0000 C 0 0 0 0 0 0 0 0 0 1.5586 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3103 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9966 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 2.2793 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0276 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 2.9966 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 3.7138 -0.3414 0.0000 I 0 0 0 0 0 0 0 0 0 -2.7483 0.9000 0.0000 C 0 0 1 0 0 0 0 0 0 3.7138 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4655 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7483 0.0724 0.0000 N 0 0 0 0 0 0 0 0 0 -4.1862 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4655 2.1448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 2 0 0 0 10 13 2 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 15 18 1 0 0 0 16 19 1 0 0 0 18 20 1 0 0 0 18 21 1 6 0 0 20 22 1 0 0 0 20 23 2 0 0 0 8 12 1 0 0 0 14 16 2 0 0 0 M END > HMDB00265 > Liothyronine > SMP00006 $$$$ ACD/Labs08050811152D 29 30 0 0 0 0 0 0 0 0 2 V2000 18.8616 -6.3859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.7356 -5.6637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.8401 -4.7267 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.5173 -4.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9538 -6.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8115 -6.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9791 -3.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1628 -4.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8488 -4.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6596 -4.8819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7011 -6.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9661 -9.9802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4217 -7.9852 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.1181 -11.9752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4217 -11.9752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5723 -5.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6311 -6.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8493 -7.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2699 -8.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3074 -6.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2699 -13.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9132 -9.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5606 -6.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2699 -12.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1181 -10.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5266 -7.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6367 -8.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2699 -9.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4217 -10.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 2 0 0 0 0 5 17 1 0 0 0 0 9 16 1 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 23 2 0 0 0 0 13 27 1 0 0 0 0 14 24 1 0 0 0 0 14 25 2 0 0 0 0 15 24 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 M CHG 1 13 1 M END > HMDB03904 > 2-(a-Hydroxyethyl)thiamine diphosphate > SMP00060; SMP00136; SMP00192; SMP00196 $$$$ L-Acetylcarnitine.mol ChemDraw06100516042D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.4125 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.0164 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8250 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 8 9 2 0 8 10 1 0 3 8 1 0 12 13 2 0 12 14 1 0 11 12 1 0 2 11 1 0 M CHG 2 4 1 10 -1 M END > HMDB00201 > L-Acetylcarnitine > SMP00030; SMP00052; SMP00192 $$$$ HMDB01645_MOL.mol ChemDraw04300712062D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 2 0 0 0 1 7 1 0 0 0 5 8 2 0 0 0 5 9 1 0 0 0 2 10 2 0 0 0 M END > HMDB00208 > Oxoglutaric acid > SMP00009; SMP00055; SMP00057; SMP00059; SMP00072; SMP00127; SMP00128; SMP00129; SMP00350 $$$$ Dihydrothymine.mol ChemDraw06100516062D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 1 9 1 0 M END > HMDB00079 > Dihydrothymine > SMP00046 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 347 58 60 0 1 0 999 V2000 0.2103 2.8517 0.0000 N 0 0 3 0 0 0 0 0 0 -0.0931 1.5828 0.0000 C 0 0 2 0 0 0 0 0 0 -1.0690 2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0.2138 3.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6966 2.0207 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3138 0.8931 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0690 3.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7103 2.4793 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4276 3.9655 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2931 1.5931 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0586 0.8931 0.0000 C 0 0 1 0 0 0 0 0 0 0.1172 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7103 3.9586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3448 2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9793 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4345 0.3690 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3448 3.5931 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7103 4.6897 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9793 1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2138 0.3759 0.0000 P 0 0 3 0 0 0 0 0 0 -4.1448 1.3207 0.0000 P 0 0 3 0 0 0 0 0 0 -2.2310 1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9310 0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2207 -0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1483 -0.2276 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1586 2.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8828 1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1414 -1.7207 0.0000 P 0 0 3 0 0 0 0 0 0 -3.3793 -1.7035 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1552 -2.5862 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8793 -1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7483 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1138 -1.7069 0.0000 C 0 0 3 0 0 0 0 0 0 -1.4828 -1.3414 0.0000 C 0 0 3 0 0 0 0 0 0 -2.1034 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1448 -0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8483 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4828 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2138 -1.3414 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8483 -2.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0.4207 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 1.0552 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 1.6862 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 2.3207 -1.3414 0.0000 N 0 0 0 0 0 0 0 0 0 1.6862 -2.4379 0.0000 O 0 0 0 0 0 0 0 0 0 2.9552 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 3.5897 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 4.2241 -1.7069 0.0000 S 0 0 0 0 0 0 0 0 0 4.8552 -1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 5.4897 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 4.8552 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 6.1241 -1.3379 0.0000 C 0 0 1 0 0 0 0 0 0 6.7586 -1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 6.7276 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 6.1241 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 6.7586 -2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 6.1241 -2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 7.3931 -2.8000 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 1 0 0 53 56 1 0 0 0 56 57 1 0 0 0 56 58 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01375 > 3-Hydroxy-3-methylglutaryl-CoA > SMP00023; SMP00032; SMP00071; SMP00073; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131; SMP00136; SMP00138 $$$$ ACD/Labs01290911512D 12 12 0 0 1 0 0 0 0 0 1 V2000 21.2828 -16.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1310 -17.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8273 -18.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1310 -18.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9792 -19.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8273 -17.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6755 -19.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4346 -17.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2828 -19.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9792 -20.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6755 -16.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9792 -16.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 6 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 1 0 0 0 6 12 1 0 0 0 0 6 11 1 0 0 0 0 M END > HMDB01514 > Glucosamine > SMP00045 $$$$ ACD/Labs01220919462D 10 9 0 0 1 0 0 0 0 0 1 V2000 11.8477 -5.8401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.7137 -5.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4457 -4.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1778 -5.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9816 -6.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3477 -4.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3477 -6.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4457 -5.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5797 -5.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3118 -5.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 8 3 1 6 0 0 0 4 10 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > HMDB00126 > Glycerol 3-phosphate > SMP00025; SMP00039; SMP00124; SMP00355 $$$$ ACD/Labs04280815512D 20 19 0 0 0 0 0 0 0 0 1 V2000 30.6415 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4897 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3379 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1861 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0343 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8825 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7306 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5788 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4270 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2752 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1234 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9716 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8198 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6680 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5162 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3643 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2125 -14.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0607 -14.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0607 -12.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9089 -14.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > HMDB01388 > Alpha-Linolenic acid > SMP00018 $$$$ Tetrahydrofuran.mol ChemDraw06070514492D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.3857 -1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -1.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -1.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 2.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 1.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 0.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -1.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 1.1165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 2.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 0.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 2.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -2.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -1.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 0.1004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -1.1371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 1 0 0 13 14 1 0 0 0 12 15 1 0 0 0 9 15 1 0 0 0 15 16 1 1 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 3 20 1 0 0 0 5 20 1 0 0 0 20 21 1 1 0 0 1 22 1 1 0 0 12 23 1 6 0 0 14 24 1 0 0 0 18 25 2 0 0 0 13 26 2 0 0 0 5 27 1 6 0 0 19 28 1 6 0 0 8 29 1 1 0 0 9 30 1 6 0 0 M END > HMDB00903 > Tetrahydrocortisone > SMP00130 $$$$ HMDB04030.mol ChemDraw05160713422D 28 31 0 0 0 0 0 0 0 0999 V2000 -2.5330 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 1.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 0.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 1.1568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -1.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -1.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 1.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 1 17 19 1 6 9 20 1 1 12 21 1 1 5 22 1 1 14 23 1 6 11 24 1 6 10 25 1 6 2 26 2 0 18 27 2 0 18 28 1 0 M END > HMDB04030 > 21-Deoxycortisol > SMP00130 $$$$ ACD/Labs10090816572D 24 27 0 0 1 0 0 0 0 0 1 V2000 30.2839 -17.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2839 -19.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4483 -19.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6128 -19.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6128 -17.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4483 -17.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7772 -19.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9416 -19.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9416 -17.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7772 -17.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1060 -17.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1060 -15.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9416 -15.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7772 -15.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3848 -17.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1751 -16.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3848 -15.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8003 -14.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9006 -13.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1155 -13.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6128 -16.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3414 -14.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5995 -20.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.1206 -19.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 1 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 5 21 1 1 0 0 0 12 22 1 1 0 0 0 4 23 1 1 0 0 0 2 24 1 6 0 0 0 M END > HMDB06759 > 3a-Hydroxy-5b-pregnane-20-one > SMP00130 $$$$ ACD/Labs11170816522D 9 8 0 0 1 0 0 0 0 0 1 V2000 24.7656 -13.5752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0512 -12.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6222 -13.1627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9077 -16.0502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3367 -13.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6222 -15.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3367 -14.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6222 -14.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0512 -13.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 5 3 1 1 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > HMDB03374 > D-Ornithine > SMP00036 $$$$ Dihydrouracil.mol ChemDraw06100516062D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 1 8 1 0 M END > HMDB00076 > Dihydrouracil > SMP00007; SMP00046; SMP00178 $$$$ ACD/Labs01190910572D 12 11 0 0 1 0 0 0 0 0 1 V2000 22.9672 -19.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6817 -21.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6817 -18.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9672 -20.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8251 -20.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1107 -18.9295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3962 -19.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3962 -20.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6817 -18.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6817 -20.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8251 -19.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5397 -18.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 7 6 1 1 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > HMDB00812 > N-Acetyl-L-aspartic acid > SMP00067; SMP00175; SMP00192 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 8 27 29 0 1 0 999 V2000 1.7138 0.4759 0.0000 N 0 0 3 0 0 0 0 0 0 2.3448 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0.9517 0.2276 0.0000 C 0 0 2 0 0 0 0 0 0 1.9966 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 3.0759 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 2.4241 -0.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0.2759 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0.6931 -0.5172 0.0000 C 0 0 1 0 0 0 0 0 0 2.8552 1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 3.8207 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 3.2103 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3793 0.2621 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1241 -0.5172 0.0000 C 0 0 1 0 0 0 0 0 0 1.1724 -1.1897 0.0000 O 0 0 0 0 0 0 0 0 0 3.9138 -0.6345 0.0000 N 0 0 0 0 0 0 0 0 0 4.4759 0.7345 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1621 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3897 -1.2966 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7759 -0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6034 -0.0345 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4276 -0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6069 -0.8586 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6069 0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2517 -0.0310 0.0000 P 0 0 3 0 0 0 0 0 0 -4.2552 -0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0759 -0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2552 0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB01341 > ADP > SMP00009; SMP00039; SMP00040; SMP00050; SMP00057; SMP00059; SMP00079; SMP00083; SMP00084; SMP00087; SMP00089; SMP00092; SMP00095; SMP00096; SMP00099; SMP00106; SMP00107; SMP00111; SMP00112; SMP00116; SMP00117; SMP00119; SMP00128; SMP00131; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00323; SMP00324; SMP00325; SMP00326; SMP00327; SMP00328; SMP00329; SMP00330; SMP00331; SMP00332; SMP00354; SMP00355; SMP00359; SMP00366; SMP00367; SMP00368; SMP00375; SMP00376; SMP00377; SMP00378; SMP00379; SMP00380; SMP00381; SMP00382 $$$$ ACD/Labs10090810552D 17 16 0 0 0 0 0 0 0 0 1 V2000 10.0175 -21.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3475 -21.6275 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 12.0125 -20.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3425 -20.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0076 -21.6275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3376 -21.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0026 -22.7795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0026 -20.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3326 -20.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9976 -19.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3276 -19.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3326 -18.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9976 -17.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0026 -18.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0076 -19.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3376 -19.3234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3425 -18.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > HMDB10716 > Gamma-Glutamyl-Se-methylselenocysteine > SMP00029 $$$$ ACD/Labs10290812102D 23 22 0 0 1 0 0 0 0 0 1 V2000 29.9915 -15.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1433 -14.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1433 -13.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9915 -16.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8397 -17.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8397 -18.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6879 -19.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5361 -18.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2951 -15.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3842 -19.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2324 -18.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2324 -17.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0806 -16.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9288 -17.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9288 -18.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7770 -19.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6252 -18.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6252 -17.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4734 -16.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3215 -17.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1697 -16.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1697 -15.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0179 -17.6460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 1 0 0 0 M END > HMDB11136 > 19(S)-HETE > SMP00075 $$$$ Deoxyinosine.mol ChemDraw06090516292D 18 20 0 0 0 0 0 0 0 0999 V2000 -3.0342 -0.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -0.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 1.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -0.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -0.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 0 7 8 1 6 3 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 12 18 2 0 9 18 1 0 M END > HMDB00071 > Deoxyinosine > SMP00050; SMP00210 $$$$ ACD/Labs01200909582D 28 28 0 0 1 0 0 0 0 0 1 V2000 26.0867 -15.3587 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.5156 -17.0088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.9432 -15.7712 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.6577 -19.4838 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.3722 -15.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8012 -16.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9432 -16.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3722 -19.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8012 -18.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9432 -18.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8012 -14.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6742 -14.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2302 -17.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9281 -16.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9432 -14.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1182 -15.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0702 -20.1983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9432 -19.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4992 -16.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1031 -17.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7682 -15.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2452 -18.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3722 -16.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0867 -17.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6577 -17.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3722 -18.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0867 -17.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6577 -17.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 22 2 0 0 0 0 5 23 1 0 0 0 0 24 6 1 6 0 0 0 25 7 1 6 0 0 0 8 26 1 0 0 0 0 27 9 1 1 0 0 0 28 10 1 6 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > HMDB01059 > Inositol 1,3,4,5-tetraphosphate > SMP00011 $$$$ Xanthosine 5'-triphosphate.mol ChemDraw06070513262D 20 22 0 0 0 0 0 0 0 0999 V2000 3.0342 0.5318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -1.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -1.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -0.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -1.3742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 -0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 0.6703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 1.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 0.6703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 6 0 0 3 4 1 0 0 0 4 5 1 1 0 0 4 6 1 0 0 0 6 7 1 1 0 0 6 8 1 0 0 0 8 9 1 0 0 0 3 9 1 0 0 0 8 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 13 20 2 0 0 0 10 20 1 0 0 0 M END > HMDB00299 > Xanthosine > SMP00050 $$$$ ACD/Labs12180810082D 24 23 0 0 1 0 0 0 0 0 1 V2000 25.7958 -10.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5102 -10.6766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7958 -15.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5102 -13.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7958 -9.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5102 -9.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2247 -9.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9392 -9.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0812 -13.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6537 -9.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0812 -13.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3668 -12.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9378 -11.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9378 -10.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3682 -9.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7958 -14.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6523 -13.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9378 -12.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2233 -11.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2233 -10.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0812 -9.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9378 -9.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3668 -9.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6523 -9.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 5 1 1 6 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 17 18 2 0 0 0 0 19 20 2 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > HMDB04244 > 15(S)-HPETE > SMP00075 $$$$ ISISHOST03240423112D 1 1.00000 0.00000 4096 24 25 0 1 0 999 V2000 0.6655 0.2207 0.0000 N 0 0 3 0 0 0 0 0 0 0.1483 -0.4414 0.0000 C 0 0 2 0 0 0 0 0 0 1.4207 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0.4379 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4621 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0862 -1.1586 0.0000 C 0 0 1 0 0 0 0 0 0 1.6517 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 1.8621 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 1.0414 1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0655 -0.4414 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8379 -1.1586 0.0000 C 0 0 1 0 0 0 0 0 0 0.3552 -1.7655 0.0000 O 0 0 0 0 0 0 0 0 0 2.3621 1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 1.5552 -1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7793 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2828 -1.7655 0.0000 O 0 0 0 0 0 0 0 0 0 2.9207 0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 2.5138 1.9069 0.0000 O 0 0 0 0 0 0 0 0 0 2.0000 -1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9310 0.5276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6828 0.5276 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4345 0.5276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6828 1.2793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6897 -0.2207 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 1 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 1 0 0 0 13 18 2 0 0 0 14 19 2 0 0 0 15 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 M END > HMDB01439 > Phosphoribosyl formamidocarboxamide > SMP00050 $$$$ HMDB01062.mol ChemDraw05160709442D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.7677 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -0.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 2.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 1.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 1.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 3.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -1.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -2.4694 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -3.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -2.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 -2.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 1 2 8 1 1 3 9 1 6 1 10 1 6 5 11 1 0 7 12 1 0 12 13 1 0 12 14 2 0 9 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 2 0 M END > HMDB01062 > N-Acetyl-D-Glucosamine 6-Phosphate > SMP00045; SMP00072 $$$$ Phosphatidylinositol phosphate.mol ChemDraw08280615392D 7 6 0 0 0 0 0 0 0 0999 V2000 0.2062 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -1.0717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 M END > HMDB02127 > 3-Mercaptolactic acid > SMP00013 $$$$ ACD/Labs06070713282D 14 14 0 0 1 0 0 0 0 0 1 V2000 23.2439 -11.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0920 -10.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2439 -12.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0920 -13.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3957 -13.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9402 -12.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7883 -13.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9402 -11.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7883 -10.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6365 -11.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6365 -12.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4847 -10.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3957 -10.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4847 -13.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 1 1 0 0 0 0 14 11 1 0 0 0 0 M END > HMDB00181 > L-Dopa > SMP00006; SMP00012; SMP00170; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00366; SMP00367; SMP00368 $$$$ 21 20 0 0 1 0 0 0 0 0999 V2000 21.0221 -14.9813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.0798 -16.4185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3375 -14.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8735 -14.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8671 -17.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4732 -15.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3375 -13.1462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7763 -15.0133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.6608 -16.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8606 -18.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4481 -17.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2418 -16.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0354 -17.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0354 -18.5167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8228 -16.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8228 -19.2160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.2418 -19.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7719 -20.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 -18.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5330 -19.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9848 -21.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 14 17 1 6 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 20 1 0 0 0 18 21 1 0 0 0 M END > HMDB06834 > D-Pantothenoyl-L-cysteine > SMP00027 $$$$ Untitled Document-3 ChemDraw06070710222D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.5722 1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 -0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 1.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 1.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 1.4590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 -1.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -0.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 7 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 2 14 1 0 M END > HMDB00763 > 5-Hydroxyindoleacetic acid > SMP00063 $$$$ ACD/Labs01190913062D 27 29 0 0 1 0 0 0 0 0 1 V2000 26.6615 -10.0907 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 -8.6935 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.4078 -9.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9151 -10.8757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4465 -9.8371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5141 -8.0814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3489 -8.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0649 -13.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0680 -12.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1294 -12.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8764 -10.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5731 -9.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8618 -16.7060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3569 -14.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8618 -14.2310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1473 -15.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3569 -15.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 -11.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6132 -13.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6155 -12.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3983 -13.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3998 -12.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5763 -14.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8618 -15.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5763 -15.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1473 -14.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8384 -15.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 12 2 0 0 0 0 4 18 1 0 0 0 0 21 8 1 1 0 0 0 22 9 1 1 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 13 24 2 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 26 2 0 0 0 0 17 25 1 0 0 0 0 17 27 2 0 0 0 0 20 18 1 6 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 M END > HMDB03335 > IDP > SMP00050 $$$$ Linoleic acid.mol ChemDraw06100516032D 20 19 0 0 0 0 0 0 0 0999 V2000 2.8875 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 2.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 1 19 2 0 1 20 1 0 M END > HMDB00673 > Linoleic acid > SMP00018 $$$$ ISISHOST03240423072D 1 1.00000 0.00000 2633 15 15 0 1 0 999 V2000 1.4552 0.6586 0.0000 P 0 0 3 0 0 0 0 0 0 0.7069 0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 2.2034 0.6586 0.0000 O 0 0 0 0 0 0 0 0 0 1.4552 1.4069 0.0000 O 0 0 0 0 0 0 0 0 0 1.4552 -0.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0.0586 0.2793 0.0000 C 0 0 3 0 0 0 0 0 0 0.0586 -0.4793 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6000 0.6517 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6000 -0.8621 0.0000 C 0 0 1 0 0 0 0 0 0 0.7069 -0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2483 0.2793 0.0000 C 0 0 2 0 0 0 0 0 0 -1.2483 -0.4793 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6034 -1.6138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9000 0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9000 -0.8517 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 10 1 1 0 0 8 11 1 0 0 0 9 12 1 0 0 0 9 13 1 6 0 0 11 14 1 6 0 0 12 15 1 6 0 0 11 12 1 0 0 0 M END > HMDB01265 > Fucose 1-phosphate > SMP00064 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 141 34 37 0 1 0 999 V2000 8.0957 -5.3405 0.0000 N 0 0 3 0 0 0 0 0 0 7.3878 -4.9328 0.0000 C 0 0 0 0 0 0 0 0 0 8.8871 -4.8975 0.0000 C 0 0 1 0 0 0 0 0 0 8.0957 -6.1464 0.0000 C 0 0 0 0 0 0 0 0 0 7.3878 -4.1234 0.0000 C 0 0 0 0 0 0 0 0 0 6.6833 -5.3440 0.0000 C 0 0 0 0 0 0 0 0 0 9.3445 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 8.8836 -4.0779 0.0000 C 0 0 0 0 0 0 0 0 0 8.9154 -6.3803 0.0000 N 0 0 3 0 0 0 0 0 0 8.0922 -3.7122 0.0000 N 0 0 0 0 0 0 0 0 0 6.6833 -3.7225 0.0000 N 0 0 0 0 0 0 0 0 0 5.9892 -4.9328 0.0000 N 0 0 0 0 0 0 0 0 0 6.6833 -6.1464 0.0000 O 0 0 0 0 0 0 0 0 0 9.6129 -6.7150 0.0000 C 0 0 0 0 0 0 0 0 0 5.9892 -4.1234 0.0000 C 0 0 0 0 0 0 0 0 0 9.9544 -6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 10.0172 -7.4194 0.0000 C 0 0 0 0 0 0 0 0 0 5.2917 -3.7225 0.0000 N 0 0 0 0 0 0 0 0 0 10.8301 -6.0208 0.0000 C 0 0 0 0 0 0 0 0 0 10.8266 -7.4194 0.0000 C 0 0 0 0 0 0 0 0 0 11.2309 -6.7219 0.0000 C 0 0 0 0 0 0 0 0 0 11.9284 -6.3245 0.0000 C 0 0 0 0 0 0 0 0 0 12.7482 -6.7501 0.0000 N 0 0 0 0 0 0 0 0 0 11.9284 -5.5220 0.0000 O 0 0 0 0 0 0 0 0 0 13.7355 -6.3486 0.0000 C 0 0 3 0 0 0 0 0 0 14.4296 -6.7536 0.0000 C 0 0 0 0 0 0 0 0 0 13.7355 -5.5469 0.0000 C 0 0 0 0 0 0 0 0 0 15.1272 -6.3520 0.0000 C 0 0 0 0 0 0 0 0 0 14.4331 -5.1487 0.0000 O 0 0 0 0 0 0 0 0 0 13.0414 -5.1453 0.0000 O 0 0 0 0 0 0 0 0 0 15.8212 -6.7570 0.0000 C 0 0 0 0 0 0 0 0 0 15.8102 -7.5553 0.0000 O 0 0 0 0 0 0 0 0 0 16.5154 -6.3520 0.0000 O 0 0 0 0 0 0 0 0 0 9.6999 -4.6712 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 6 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 6 12 1 0 0 0 6 13 2 0 0 0 9 14 1 0 0 0 11 15 2 0 0 0 14 16 1 0 0 0 14 17 2 0 0 0 15 18 1 0 0 0 16 19 2 0 0 0 17 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 27 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 12 15 1 0 0 0 20 21 2 0 0 0 3 34 1 1 0 0 M END > HMDB01533 > 5,10-Methylene-THF > SMP00004; SMP00053 $$$$ ACD/Labs08050811202D 13 13 0 0 0 0 0 0 0 0 1 V2000 22.7396 -10.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2842 -5.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7396 -3.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1324 -7.4112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5879 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5879 -5.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4361 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5879 -9.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2842 -8.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4361 -7.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5879 -8.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4361 -10.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2842 -9.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 M END > HMDB04076 > 5-Hydroxykynurenamine > SMP00063 $$$$ ISISHOST03240423072D 1 1.00000 0.00000 2589 21 20 0 1 0 999 V2000 -2.9862 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3069 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6690 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6241 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3517 0.1862 0.0000 C 0 0 2 0 0 0 0 0 0 -3.6690 -0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9414 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0345 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3517 0.9759 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2586 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7172 0.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0.4207 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 1.1035 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 1.7862 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 2.4690 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 3.1517 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 3.8310 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 4.5138 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 5.1966 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 5.8793 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 6.5586 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 1 6 0 0 7 10 1 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > HMDB01480 > 3-Dehydrosphinganine > SMP00034 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1109 9 8 0 0 0 999 V2000 0.4793 -0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2379 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0.4793 -1.0138 0.0000 O 0 0 0 0 0 0 0 0 0 1.9138 -0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 1.2000 1.0621 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9586 -0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6759 0.2276 0.0000 S 0 0 0 0 0 0 0 0 0 -2.3966 -0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 M END > HMDB01553 > 2-Oxo-4-methylthiobutanoic acid > SMP00033 $$$$ ISISHOST03240423112D 1 1.00000 0.00000 4242 30 31 0 1 0 999 V2000 10.2422 -10.4095 0.0000 C 0 0 0 0 0 0 0 0 0 10.2457 -9.5819 0.0000 C 0 0 0 0 0 0 0 0 0 10.9595 -10.8302 0.0000 N 0 0 0 0 0 0 0 0 0 9.5284 -10.8267 0.0000 N 0 0 0 0 0 0 0 0 0 10.9664 -9.1716 0.0000 N 0 0 0 0 0 0 0 0 0 9.5284 -9.1681 0.0000 C 0 0 0 0 0 0 0 0 0 11.6802 -10.4164 0.0000 C 0 0 0 0 0 0 0 0 0 8.8078 -10.4095 0.0000 C 0 0 0 0 0 0 0 0 0 11.6836 -9.5853 0.0000 C 0 0 0 0 0 0 0 0 0 8.8078 -9.5819 0.0000 N 0 0 0 0 0 0 0 0 0 9.5284 -8.3371 0.0000 O 0 0 0 0 0 0 0 0 0 8.0905 -10.8267 0.0000 N 0 0 0 0 0 0 0 0 0 12.3905 -9.1716 0.0000 C 0 0 1 0 0 0 0 0 0 13.1078 -9.5819 0.0000 C 0 0 1 0 0 0 0 0 0 12.3871 -8.3440 0.0000 O 0 0 0 0 0 0 0 0 0 13.8250 -9.1681 0.0000 C 0 0 0 0 0 0 0 0 0 13.1112 -10.4095 0.0000 O 0 0 0 0 0 0 0 0 0 14.5422 -9.5750 0.0000 O 0 0 0 0 0 0 0 0 0 15.3698 -9.5750 0.0000 P 0 0 3 0 0 0 0 0 0 16.2009 -9.5750 0.0000 O 0 0 0 0 0 0 0 0 0 15.3664 -8.7474 0.0000 O 0 0 0 0 0 0 0 0 0 15.3664 -10.4060 0.0000 O 0 0 0 0 0 0 0 0 0 17.0284 -9.5750 0.0000 P 0 0 3 0 0 0 0 0 0 17.8595 -9.5750 0.0000 O 0 0 0 0 0 0 0 0 0 17.0250 -8.7474 0.0000 O 0 0 0 0 0 0 0 0 0 17.0250 -10.4060 0.0000 O 0 0 0 0 0 0 0 0 0 18.6871 -9.5750 0.0000 P 0 0 3 0 0 0 0 0 0 19.5181 -9.5750 0.0000 O 0 0 0 0 0 0 0 0 0 18.6836 -8.7474 0.0000 O 0 0 0 0 0 0 0 0 0 18.6836 -10.4060 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 6 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 13 14 1 0 0 0 13 15 1 6 0 0 14 16 1 0 0 0 14 17 1 1 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 M END > HMDB00980 > Dihydroneopterin triphosphate > SMP00005 $$$$ ACD/Labs11210820552D 12 12 0 0 0 0 0 0 0 0 1 V2000 16.6363 -14.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0653 -13.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9218 -16.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3508 -17.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3508 -14.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0653 -14.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6363 -16.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3508 -16.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3508 -15.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6363 -15.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0653 -16.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0653 -15.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > HMDB00318 > 3,4-Dihydroxyphenylglycol > SMP00006 $$$$ ACD/Labs10290812402D 25 25 0 0 1 0 0 0 0 0 1 V2000 35.2226 -13.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0043 -12.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0043 -14.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2693 -12.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2693 -14.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5934 -11.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3452 -11.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8926 -13.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2276 -14.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8976 -14.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2326 -13.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9026 -13.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2376 -12.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9076 -12.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2426 -11.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2426 -13.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4833 -10.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0723 -8.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9622 -7.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5513 -6.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4412 -5.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0302 -4.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9202 -3.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5934 -15.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7714 -8.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 1 0 0 0 4 7 1 1 0 0 0 8 1 1 6 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 14 2 0 0 0 0 17 6 2 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 3 1 6 0 0 0 18 25 1 1 0 0 0 M END > HMDB11137 > 11-Epi-PGF2a > SMP00075 $$$$ Kynurenine.mol ChemDraw06100516042D 15 15 0 0 0 0 0 0 0 0999 V2000 1.7862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 7 13 2 0 1 14 2 0 1 15 1 0 M END > HMDB00684 > L-Kynurenine > SMP00063 $$$$ Thyroxine.mol ChemDraw06070514392D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 9 1 0 0 0 M END > HMDB00262 > Thymine > SMP00046; SMP00202 $$$$ 30 31 0 0 1 0 0 0 0 0999 V2000 21.9368 -16.2259 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 20.9933 -17.4336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3145 -16.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5216 -14.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8735 -16.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5655 -18.7421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7360 -14.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1198 -17.3330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6226 -14.1184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7790 -17.4336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1942 -18.7421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3708 -19.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0319 -14.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4768 -17.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3827 -19.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 -15.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3087 -13.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2000 -15.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1207 -14.8042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 15.8223 -15.6660 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 29.1084 -15.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4478 -13.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4572 -15.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8223 -14.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8161 -17.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7813 -17.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7625 -13.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4601 -12.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4665 -17.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7687 -18.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 10 14 1 1 0 0 11 15 1 6 0 0 13 16 1 0 0 0 13 17 2 0 0 0 14 18 1 0 0 0 19 16 1 6 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 20 25 2 0 0 0 21 26 1 0 0 0 22 27 1 0 0 0 22 28 2 0 0 0 26 29 1 0 0 0 26 30 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 M END > HMDB00797 > SAICAR > SMP00050; SMP00167 $$$$ 5 4 0 0 0 0 0 0 0 0999 V2000 22.1197 -16.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9054 -15.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3340 -15.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5418 -16.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7400 -15.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 2 5 3 0 0 0 M END > HMDB06853 > 3-Butyn-1-al > SMP00136 $$$$ Rhamnose.mol ChemDraw06080509402D 12 12 0 0 0 0 0 0 0 0999 V2000 0.2063 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 1 6 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 1 7 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 2 10 1 0 0 0 M END > HMDB00232 > Quinolinic acid > SMP00048; SMP00063 $$$$ ACD/Labs0131082109 75 77 0 0 1 0 0 0 0 0 2 V2000 28.1656 -5.0561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4666 -5.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 -4.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0075 -6.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6068 -5.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3303 -6.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2203 -7.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5212 -7.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8219 -4.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8979 -5.3485 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.1161 -6.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6797 -4.2725 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 34.9739 -6.1303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 26.0253 -5.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1772 -5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8735 -5.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1772 -7.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8735 -7.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0253 -7.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6246 -3.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3018 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7216 -5.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3159 -3.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3012 -9.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4228 -8.9990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 35.3996 -7.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4112 -8.1090 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.4792 -11.6273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6252 -9.9514 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 36.1551 -10.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8902 -10.3624 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.4317 -12.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6966 -12.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9616 -12.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1076 -11.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2856 -13.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4766 -14.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1756 -14.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9846 -14.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7646 -16.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4636 -16.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0526 -17.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7516 -17.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3406 -19.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8616 -16.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0396 -19.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6286 -20.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3276 -20.9046 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.9166 -22.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6157 -22.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2046 -23.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9037 -23.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4927 -25.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1917 -25.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7807 -26.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4797 -27.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0687 -28.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7677 -28.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3567 -29.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0557 -30.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6447 -31.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3437 -31.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9327 -32.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6318 -33.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2208 -34.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9198 -34.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5088 -36.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2078 -36.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7968 -37.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4958 -37.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0848 -39.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7838 -39.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3728 -40.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 -40.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8066 -23.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 1 0 0 0 8 7 1 0 0 0 0 5 9 1 6 0 0 0 11 10 2 0 0 0 0 9 10 1 0 0 0 0 12 10 1 0 0 0 0 13 10 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 1 1 0 0 0 0 15 1 1 0 0 0 0 21 20 2 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 22 16 1 0 0 0 0 5 3 1 0 0 0 0 3 23 1 6 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 24 27 1 0 0 0 0 8 27 1 0 0 0 0 30 31 1 0 0 0 0 29 31 1 0 0 0 0 28 31 2 0 0 0 0 24 31 1 0 0 0 0 32 30 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 38 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 6 0 0 0 40 38 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 43 2 0 0 0 0 46 44 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 49 75 2 0 0 0 0 48 49 1 0 0 0 0 M CHG 4 12 -1 13 -1 25 -1 29 -1 M END > HMDB06459 > Hexacosanoyl-CoA > SMP00052 $$$$ ACD/Labs10140812142D 60 62 0 0 1 0 0 0 0 0 1 V2000 42.9242 -10.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9242 -11.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4427 -9.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.9612 -10.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.9612 -11.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4427 -12.6347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.2566 -9.4627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2260 -10.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2566 -12.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.4427 -7.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.5240 -15.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5100 -15.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8877 -14.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5170 -13.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.1984 -14.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5124 -17.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4385 -17.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8749 -12.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9814 -12.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7006 -16.7429 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.7006 -15.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2558 -17.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0694 -18.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4915 -12.1668 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.4915 -10.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9565 -12.9107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8603 -13.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4666 -12.2119 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.4666 -10.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9316 -12.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8354 -13.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2492 -12.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3969 -12.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5528 -12.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7005 -12.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8564 -12.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0041 -12.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1599 -12.2838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3076 -12.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4635 -12.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6194 -12.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7753 -12.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8479 -13.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4484 -13.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2995 -14.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3889 -11.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5630 -11.2937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6923 -14.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0933 -12.8992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0962 -12.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9406 -12.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7926 -12.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6371 -12.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4890 -12.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3335 -12.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1855 -12.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 -12.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1028 -11.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8501 -11.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6535 -11.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 3 10 1 0 0 0 0 12 11 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 9 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 24 19 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 28 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 30 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 6 0 0 0 40 47 1 1 0 0 0 35 48 2 0 0 0 0 32 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 50 2 0 0 0 0 49 50 1 0 0 0 0 52 59 1 6 0 0 0 52 60 1 1 0 0 0 M END > HMDB03940 > (S)-Hydroxyoctanoyl-CoA > SMP00051; SMP00054 $$$$ ACD/Labs01260911592D 23 26 0 0 1 0 0 0 0 0 1 V2000 18.3601 -29.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0952 -29.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3601 -31.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5119 -29.2436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0952 -31.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6638 -31.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5119 -31.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6638 -29.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3135 -30.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5119 -33.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8156 -29.2436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1520 -27.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6862 -25.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6824 -26.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5403 -26.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8282 -27.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2164 -26.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6822 -28.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8137 -24.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7309 -23.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4176 -27.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6861 -27.5627 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7055 -28.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 9 2 1 0 0 0 0 12 2 1 1 0 0 0 5 3 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 8 6 2 0 0 0 0 7 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 1 0 0 0 0 14 12 1 0 0 0 0 16 12 1 0 0 0 0 14 13 1 0 0 0 0 15 13 1 0 0 0 0 13 19 1 1 0 0 0 16 15 1 0 0 0 0 15 17 1 6 0 0 0 16 18 1 6 0 0 0 22 17 1 0 0 0 0 20 19 1 0 0 0 0 22 21 1 0 0 0 0 23 22 2 0 0 0 0 22 18 1 0 0 0 0 M END > HMDB11629 > Guanosine 2',3'-cyclic phosphate > SMP00050 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 995 60 64 0 0 0 999 V2000 0.6414 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 1.3690 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0.7966 -0.8207 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0966 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 1.9655 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 1.4483 -2.8448 0.0000 C 0 0 0 0 0 0 0 0 0 1.6103 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8483 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 2.7586 -1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 2.2034 -3.1828 0.0000 C 0 0 0 0 0 0 0 0 0 1.9448 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5828 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9828 -0.8414 0.0000 N 0 0 0 0 0 0 0 0 0 3.3483 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 2.2793 -4.0069 0.0000 C 0 0 0 0 0 0 0 0 0 1.6379 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1759 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5897 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 4.1448 -1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 3.1414 -2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 1.6000 -4.4862 0.0000 O 0 0 0 0 0 0 0 0 0 3.0414 -4.3517 0.0000 O 0 0 0 0 0 0 0 0 0 1.9621 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0.8172 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0035 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3103 -3.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1931 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 1.3517 2.1241 0.0000 C 0 0 0 0 0 0 0 0 0 2.7897 1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0.6345 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4069 -2.1931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3138 -4.1069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 1.3483 2.9586 0.0000 C 0 0 0 0 0 0 0 0 0 3.1966 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0966 2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2310 -2.2034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9828 -2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0310 -4.5172 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5828 -4.5345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1759 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9793 0.9241 0.0000 N 0 0 0 0 0 0 0 0 0 2.0621 3.3724 0.0000 C 0 0 0 0 0 0 0 0 0 4.0483 2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8448 1.7310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5793 2.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0035 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 2.0586 4.1966 0.0000 O 0 0 0 0 0 0 0 0 0 2.7759 2.9621 0.0000 O 0 0 0 0 0 0 0 0 0 4.4690 3.0448 0.0000 O 0 0 0 0 0 0 0 0 0 4.4759 1.5759 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5724 2.9414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4138 2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2828 3.3655 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2379 2.2690 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9966 2.9759 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2690 4.2172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5241 4.6310 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0000 4.6517 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 8 12 2 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 12 18 1 0 0 0 13 19 1 0 0 0 14 20 1 0 0 0 14 21 2 0 0 0 15 22 1 0 0 0 15 23 2 0 0 0 16 24 2 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 24 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 26 32 1 0 0 0 27 33 1 0 0 0 28 34 1 0 0 0 29 35 1 0 0 0 30 36 1 0 0 0 31 37 1 0 0 0 32 38 1 0 0 0 32 39 2 0 0 0 33 40 1 0 0 0 33 41 2 0 0 0 34 42 2 0 0 0 34 43 1 0 0 0 35 44 1 0 0 0 36 45 1 0 0 0 37 46 1 0 0 0 42 47 1 0 0 0 42 48 1 0 0 0 44 49 1 0 0 0 44 50 2 0 0 0 45 51 1 0 0 0 45 52 2 0 0 0 47 53 1 0 0 0 48 54 1 0 0 0 53 55 1 0 0 0 54 56 1 0 0 0 54 57 2 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 5 7 2 0 0 0 17 19 2 0 0 0 29 31 2 0 0 0 43 46 1 0 0 0 46 47 2 0 0 0 M END > HMDB01086 > Uroporphyrinogen III > SMP00024 $$$$ ACD/Labs03210816522D 24 23 0 0 0 0 0 0 0 0 1 V2000 21.5010 -13.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5651 -13.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5010 -15.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6292 -13.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6933 -13.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7575 -13.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7575 -16.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8216 -16.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8216 -18.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7575 -19.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7575 -21.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6933 -21.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6292 -21.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5651 -21.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5010 -21.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5010 -19.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4369 -19.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4369 -18.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5010 -17.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5651 -18.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6292 -17.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6933 -18.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6292 -16.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4369 -15.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 3 24 1 0 0 0 0 M END > HMDB02183 > Docosahexaenoic acid > SMP00018 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4631 80 86 0 0 0 999 V2000 10.1237 -15.5130 0.0000 C 0 0 3 0 0 0 0 0 0 10.7818 -15.8932 0.0000 C 0 0 3 0 0 0 0 0 0 10.1314 -14.7452 0.0000 C 0 0 3 0 0 0 0 0 0 8.7889 -15.5165 0.0000 C 0 0 0 0 0 0 0 0 0 11.4474 -15.5241 0.0000 C 0 0 3 0 0 0 0 0 0 10.7783 -16.6578 0.0000 C 0 0 1 0 0 0 0 0 0 9.4615 -14.3684 0.0000 C 0 0 3 0 0 0 0 0 0 10.7928 -14.3684 0.0000 C 0 0 2 0 0 0 0 0 0 10.1168 -13.9592 0.0000 C 0 0 0 0 0 0 0 0 0 8.7966 -14.7452 0.0000 C 0 0 0 0 0 0 0 0 0 12.0978 -15.9078 0.0000 C 0 0 3 0 0 0 0 0 0 11.4509 -14.7561 0.0000 C 0 0 0 0 0 0 0 0 0 11.4288 -17.0414 0.0000 C 0 0 0 0 0 0 0 0 0 10.1168 -17.0268 0.0000 O 0 0 0 0 0 0 0 0 0 9.4691 -13.5970 0.0000 C 0 0 3 0 0 0 0 0 0 12.0868 -16.6689 0.0000 C 0 0 2 0 0 0 0 0 0 12.7669 -15.5387 0.0000 C 0 0 0 0 0 0 0 0 0 12.0944 -15.1363 0.0000 C 0 0 0 0 0 0 0 0 0 8.8000 -13.2210 0.0000 C 0 0 0 0 0 0 0 0 0 10.1348 -13.2134 0.0000 C 0 0 0 0 0 0 0 0 0 12.7414 -17.0559 0.0000 C 0 0 0 0 0 0 0 0 0 13.4181 -15.9299 0.0000 C 0 0 0 0 0 0 0 0 0 8.1309 -13.6046 0.0000 C 0 0 0 0 0 0 0 0 0 13.4070 -16.6867 0.0000 C 0 0 1 0 0 0 0 0 0 7.4583 -13.2210 0.0000 C 0 0 0 0 0 0 0 0 0 14.0616 -17.0780 0.0000 O 0 0 0 0 0 0 0 0 0 6.7969 -13.6046 0.0000 C 0 0 0 0 0 0 0 0 0 6.1202 -13.2210 0.0000 C 0 0 0 0 0 0 0 0 0 6.7969 -14.3794 0.0000 C 0 0 0 0 0 0 0 0 0 5.4544 -13.6046 0.0000 S 0 0 0 0 0 0 0 0 0 6.1167 -12.4419 0.0000 O 0 0 0 0 0 0 0 0 0 4.7742 -13.2134 0.0000 C 0 0 0 0 0 0 0 0 0 4.1017 -13.6046 0.0000 C 0 0 0 0 0 0 0 0 0 3.4216 -13.2134 0.0000 N 0 0 0 0 0 0 0 0 0 2.7490 -13.6046 0.0000 C 0 0 0 0 0 0 0 0 0 2.0723 -13.2134 0.0000 C 0 0 0 0 0 0 0 0 0 2.7490 -14.3905 0.0000 O 0 0 0 0 0 0 0 0 0 1.3921 -13.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0.7195 -13.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0.0393 -13.6046 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6332 -13.2134 0.0000 C 0 0 3 0 0 0 0 0 0 0.0393 -14.3905 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3134 -13.6046 0.0000 C 0 0 3 0 0 0 0 0 0 -0.6332 -12.4385 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9935 -13.2134 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3203 -14.3027 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3279 -12.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6626 -13.6046 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4741 -13.6191 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4818 -12.0286 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4852 -14.5440 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2642 -13.6081 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4818 -10.3759 0.0000 P 0 0 3 0 0 0 0 0 0 -2.2348 -10.3572 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4741 -9.5823 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2642 -10.3572 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1676 -9.8568 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4397 -10.0835 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1874 -10.8293 0.0000 C 0 0 2 0 0 0 0 0 0 0.2004 -9.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0.6096 -10.8293 0.0000 C 0 0 2 0 0 0 0 0 0 -0.5855 -11.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0.8474 -10.0945 0.0000 C 0 0 2 0 0 0 0 0 0 1.0707 -11.4583 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4156 -11.3850 0.0000 P 0 0 3 0 0 0 0 0 0 1.1730 -8.7376 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3534 -10.6392 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1760 -11.4072 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4191 -12.1751 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1908 -8.7376 0.0000 C 0 0 0 0 0 0 0 0 0 1.1730 -7.9517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1908 -7.9517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8820 -9.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0.4852 -7.5495 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8820 -7.5605 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5546 -8.7376 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5546 -7.9517 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8820 -6.7845 0.0000 N 0 0 0 0 0 0 0 0 0 12.0833 -17.4181 0.0000 H 0 0 0 0 0 0 0 0 0 10.7776 -13.4035 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 6 14 1 1 0 0 7 15 1 0 0 0 11 16 1 0 0 0 11 17 1 0 0 0 11 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 17 22 1 0 0 0 19 23 1 0 0 0 21 24 1 0 0 0 23 25 1 0 0 0 24 26 1 1 0 0 25 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 36 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 40 42 2 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 43 47 1 0 0 0 45 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 2 0 0 0 50 53 1 0 0 0 53 54 1 0 0 0 53 55 1 0 0 0 53 56 2 0 0 0 54 57 1 0 0 0 58 57 1 1 0 0 58 59 1 0 0 0 58 60 1 0 0 0 59 61 1 0 0 0 59 62 1 6 0 0 60 63 1 0 0 0 61 64 1 6 0 0 62 65 1 0 0 0 63 66 1 1 0 0 65 67 1 0 0 0 65 68 1 0 0 0 65 69 2 0 0 0 66 70 1 0 0 0 66 71 1 0 0 0 70 72 2 0 0 0 70 73 1 0 0 0 71 74 2 0 0 0 72 75 1 0 0 0 73 76 2 0 0 0 75 77 2 0 0 0 75 78 1 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 16 1 0 0 0 22 24 1 0 0 0 61 63 1 0 0 0 72 74 1 0 0 0 76 77 1 0 0 0 16 79 1 6 0 0 8 80 1 1 0 0 M END > HMDB06889 > 3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA > SMP00035 $$$$ Caproic acid.mol ChemDraw06090516352D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0313 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 7 2 0 1 8 1 0 M END > HMDB00535 > Caproic acid > SMP00052 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 604 53 55 0 1 0 999 V2000 0.8828 2.7552 0.0000 N 0 0 3 0 0 0 0 0 0 0.5724 1.4517 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4276 2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0.8828 3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0.3448 0.7448 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0483 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4276 3.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0862 2.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0.2276 3.8931 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4207 0.7448 0.0000 C 0 0 1 0 0 0 0 0 0 0.7862 0.1379 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6586 1.4621 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0862 3.8862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7379 2.7552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8069 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3621 1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7379 3.5103 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0897 4.6379 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6035 0.2138 0.0000 P 0 0 3 0 0 0 0 0 0 -2.4172 1.1793 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6241 0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3448 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6103 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5828 1.1828 0.0000 P 0 0 3 0 0 0 0 0 0 -3.5862 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5793 1.9414 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3793 1.1793 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5793 -1.9345 0.0000 P 0 0 3 0 0 0 0 0 0 -2.7172 -1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5759 -2.8276 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3345 -1.9414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1517 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5035 -1.9172 0.0000 C 0 0 3 0 0 0 0 0 0 -0.8552 -1.5448 0.0000 C 0 0 3 0 0 0 0 0 0 -1.5103 -2.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5207 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2034 -1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8552 -0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0.4448 -1.5448 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2034 -2.6690 0.0000 O 0 0 0 0 0 0 0 0 0 1.0966 -1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 1.7448 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 2.3931 -1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 3.0448 -1.5448 0.0000 N 0 0 0 0 0 0 0 0 0 2.3931 -2.6690 0.0000 O 0 0 0 0 0 0 0 0 0 3.6931 -1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 4.3414 -1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 4.9897 -1.9207 0.0000 S 0 0 0 0 0 0 0 0 0 5.6414 -1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 6.2897 -1.9276 0.0000 C 0 0 3 0 0 0 0 0 0 5.6448 -0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 6.2828 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 6.9414 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 23 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 M END > HMDB01088 > Butyryl-CoA > SMP00051; SMP00054; SMP00073; SMP00136 $$$$ ACD/Labs11260814502D 9 9 0 0 0 0 0 0 0 0 1 V2000 27.3783 -6.1177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8573 -3.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4157 -4.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4808 -4.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8933 -5.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1483 -4.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0683 -5.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0288 -4.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8134 -4.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 M END > HMDB02234 > 1-Pyrroline-4-hydroxy-2-carboxylate > SMP00020; SMP00207 $$$$ ACD/Labs0103081718 65 67 0 0 1 0 0 0 0 0 2 V2000 24.7803 -20.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7687 -19.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4922 -18.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2272 -18.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9506 -16.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6856 -16.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4090 -15.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1440 -14.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8675 -13.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6025 -13.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3259 -11.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0609 -11.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7843 -10.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5193 -9.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2428 -8.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9777 -7.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7012 -6.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6921 -16.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.4155 -17.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3056 -18.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2004 -18.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.6405 -19.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3394 -19.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3510 -20.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6275 -21.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.1815 -21.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.3997 -22.1550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 39.3236 -21.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.4758 -22.9368 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 39.6178 -23.2311 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 40.4671 -14.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8021 -15.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8021 -13.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4719 -15.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.4719 -13.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8069 -14.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9072 -15.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7682 -14.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.4671 -11.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.6284 -18.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6506 -23.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7490 -21.6798 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 38.5291 -23.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6390 -22.6683 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.1205 -22.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7966 -21.8823 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 34.9745 -24.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3855 -23.1473 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.8645 -25.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4535 -26.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0425 -27.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7185 -27.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1885 -26.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4766 -28.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2000 -27.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9119 -24.9537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 -26.7338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6584 -25.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3934 -25.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1169 -23.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8519 -23.3096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1054 -22.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5753 -22.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3103 -21.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0337 -20.2965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 23 22 1 0 0 0 0 23 24 1 1 0 0 0 25 24 1 0 0 0 0 22 26 1 6 0 0 0 28 27 2 0 0 0 0 26 27 1 0 0 0 0 29 27 1 0 0 0 0 30 27 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 37 18 1 0 0 0 0 32 18 1 0 0 0 0 38 37 2 0 0 0 0 31 32 2 0 0 0 0 31 38 1 0 0 0 0 39 33 1 0 0 0 0 22 20 1 0 0 0 0 20 40 1 6 0 0 0 43 44 2 0 0 0 0 42 44 1 0 0 0 0 41 44 1 0 0 0 0 25 44 1 0 0 0 0 47 48 1 0 0 0 0 46 48 1 0 0 0 0 45 48 2 0 0 0 0 41 48 1 0 0 0 0 49 47 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 50 1 0 0 0 0 53 50 1 0 0 0 0 55 54 2 0 0 0 0 53 55 1 0 0 0 0 53 56 1 6 0 0 0 57 55 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 60 2 0 0 0 0 63 61 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 2 65 1 0 0 0 0 M CHG 4 29 -1 30 -1 42 -1 46 -1 M END > HMDB03945 > (2E)-Hexadecenoyl-CoA > SMP00051; SMP00054 $$$$ Creatine.mol ChemDraw06090516192D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 2 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 M END > HMDB00064 > Creatine > SMP00004; SMP00020; SMP00188; SMP00207; SMP00362 $$$$ ACD/Labs01190911082D 18 19 0 0 1 0 0 0 0 0 2 V2000 26.8632 -18.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9826 -17.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4281 -19.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8127 -19.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3871 -15.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5306 -16.7027 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 26.1016 -14.2276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1981 -18.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9431 -18.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5306 -17.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1181 -18.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6332 -19.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8162 -16.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2451 -16.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8162 -15.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2451 -15.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5306 -15.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1016 -15.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 8 2 1 6 0 0 0 9 3 1 6 0 0 0 4 12 1 0 0 0 0 5 18 2 0 0 0 0 10 6 1 1 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 6 1 M END > HMDB00855 > Nicotinamide riboside > SMP00048 $$$$ ACD/Labs11200815482D 38 38 0 0 0 0 0 0 0 0 1 V2000 17.9274 -15.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6553 -14.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3619 -15.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6429 -15.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0718 -15.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9329 -15.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7908 -15.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2140 -15.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5007 -15.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5041 -15.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2196 -15.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7852 -15.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9296 -15.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0752 -15.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6485 -15.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3563 -15.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2174 -15.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3585 -15.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4931 -14.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6682 -14.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7975 -14.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9396 -14.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4840 -16.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0730 -14.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3541 -15.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3451 -16.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 -16.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6463 -15.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7885 -15.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9307 -15.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4985 -15.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6407 -15.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0696 -15.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3597 -15.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2118 -15.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5018 -14.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7740 -16.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7829 -15.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 28 1 0 0 0 0 17 31 1 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 37 1 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 35 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 35 36 2 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 M END > HMDB03648 > Retinyl palmitate > SMP00074 $$$$ ACD/Labs12180812482D 13 14 0 0 0 0 0 0 0 0 1 V2000 30.1749 -12.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8472 -15.1300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9171 -12.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1050 -13.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0619 -14.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8472 -13.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0619 -14.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3316 -14.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3431 -15.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3431 -13.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6243 -14.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6243 -14.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6785 -11.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > HMDB04370 > N-Methyltryptamine > SMP00063 $$$$ ACD/Labs11240816182D 64 66 0 0 1 0 0 0 0 0 1 V2000 22.5522 -11.9363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29.7204 -17.8571 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.7807 -18.8151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.4622 -19.5101 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.5271 -18.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9137 -17.6842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0343 -19.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5470 -20.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8933 -17.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9956 -19.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2828 -19.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3774 -18.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1321 -11.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4937 -17.1654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5439 -22.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6084 -21.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5475 -18.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5658 -18.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6416 -19.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1924 -12.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3463 -15.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2257 -13.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9865 -15.5953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8660 -13.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3408 -24.9912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8359 -22.6773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8359 -24.0050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6263 -23.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3408 -22.5161 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8535 -16.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6852 -10.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0468 -16.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8058 -12.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6602 -16.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6124 -12.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7330 -14.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4316 -10.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6249 -9.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3713 -9.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5646 -8.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3111 -8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5044 -7.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2508 -7.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4441 -6.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1906 -6.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3839 -6.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8409 -19.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4919 -10.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9263 -14.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0264 -15.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6806 -17.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1303 -5.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0922 -21.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0945 -20.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8773 -21.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8787 -20.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7455 -11.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7932 -15.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6727 -13.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3408 -24.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0552 -22.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0552 -23.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3174 -23.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6263 -22.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 57 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 2 0 0 0 0 6 34 1 0 0 0 0 7 47 1 0 0 0 0 56 8 1 1 0 0 0 31 13 1 1 0 0 0 14 32 1 0 0 0 0 55 15 1 1 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 20 57 2 0 0 0 0 21 58 2 0 0 0 0 22 59 2 0 0 0 0 23 36 1 0 0 0 0 23 58 1 0 0 0 0 24 35 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 53 26 1 6 0 0 0 26 61 1 0 0 0 0 26 63 1 0 0 0 0 27 62 1 0 0 0 0 27 63 2 0 0 0 0 28 60 1 0 0 0 0 28 64 2 0 0 0 0 29 61 2 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 37 1 0 0 0 0 31 48 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 36 49 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 52 1 0 0 0 0 54 47 1 6 0 0 0 48 57 1 0 0 0 0 49 59 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 56 1 0 0 0 0 60 62 2 0 0 0 0 61 62 1 0 0 0 0 M END > HMDB03934 > (S)-3-Hydroxytetradecanoyl-CoA > SMP00051; SMP00054 $$$$ ACD/Labs12160809542D 8 7 0 0 0 0 0 0 0 0 1 V2000 22.9281 -9.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2074 -9.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6419 -9.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9281 -10.5925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4901 -9.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3591 -9.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6419 -8.5235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7694 -9.3511 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > HMDB04119 > Selenohomocysteine > SMP00029 $$$$ ACD/Labs03180816382D 25 28 0 0 1 0 0 0 0 0 1 V2000 20.2865 -13.9249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8348 -14.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6259 -8.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6076 -12.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1612 -10.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9710 -15.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0777 -14.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0983 -12.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3874 -13.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3944 -13.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7142 -11.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5010 -13.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8208 -10.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6722 -15.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5776 -9.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7788 -15.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4800 -15.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9921 -13.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2489 -10.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0987 -12.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7998 -12.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6932 -13.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0131 -11.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8581 -9.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3733 -15.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 0 0 0 22 4 1 1 0 0 0 23 5 1 1 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 18 7 1 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 20 9 1 0 0 0 0 10 17 1 0 0 0 0 10 12 1 0 0 0 0 21 11 1 0 0 0 0 11 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 24 2 0 0 0 0 19 15 1 1 0 0 0 16 22 1 0 0 0 0 17 25 1 6 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 2 1 6 0 0 0 20 1 1 6 0 0 0 M END > HMDB00253 > Pregnenolone > SMP00130; SMP00372 $$$$ Oxalacetic acid.mol ChemDraw06130516332D 9 8 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 1 6 2 0 1 7 1 0 5 8 2 0 5 9 1 0 M END > HMDB00223 > Oxalacetic acid > SMP00055; SMP00057; SMP00059; SMP00060; SMP00067; SMP00128; SMP00129; SMP00192; SMP00196; SMP00391 $$$$ ACD/Labs11050811212D 32 35 0 0 1 0 0 0 0 0 1 V2000 24.5625 -10.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3161 -9.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1861 -13.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7583 -14.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2643 -16.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8613 -21.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7271 -12.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9976 -11.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4326 -13.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7999 -19.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7437 -16.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0629 -17.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7131 -20.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3511 -16.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0909 -18.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4378 -15.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1776 -17.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2921 -10.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1621 -14.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6792 -17.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8676 -15.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7659 -17.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4718 -17.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5057 -19.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2116 -19.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1858 -21.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6452 -15.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3850 -18.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4190 -20.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1249 -20.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6280 -22.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5103 -21.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 19 3 1 1 0 0 0 27 4 1 1 0 0 0 28 5 1 1 0 0 0 29 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 13 1 0 0 0 0 11 21 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 24 13 1 0 0 0 0 14 23 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 1 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 M END > HMDB06927 > 4a-Methylzymosterol-4-carboxylic acid > SMP00023 $$$$ ACD/Labs0731061243 24 25 0 0 1 0 0 0 0 0 1 V2000 13.8256 -10.0421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 -10.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8256 -8.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9775 -8.0471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5348 -12.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4588 -10.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -11.9525 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -10.5984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -11.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9775 -10.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5689 -11.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2339 -12.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1293 -10.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1293 -8.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2462 -11.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 -8.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4644 -12.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0027 -13.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -11.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2811 -8.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2807 -10.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 -10.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -9.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6929 -13.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 10 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 4 3 1 0 0 0 0 16 3 2 0 0 0 0 14 4 1 0 0 0 0 12 5 1 0 0 0 0 11 6 1 0 0 0 0 17 7 1 0 0 0 0 9 7 1 0 0 0 0 18 7 2 0 0 0 0 21 7 1 0 0 0 0 9 8 1 0 0 0 0 19 8 2 0 0 0 0 22 8 1 0 0 0 0 23 8 1 0 0 0 0 13 10 2 0 0 0 0 11 15 1 1 0 0 0 12 11 1 0 0 0 0 12 24 1 6 0 0 0 14 13 1 0 0 0 0 20 14 2 0 0 0 0 17 15 1 0 0 0 0 M END > HMDB01000 > dUDP > SMP00046 $$$$ ACD/Labs01190922332D 55 57 0 0 1 0 0 0 0 0 1 V2000 20.0826 -5.6095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8054 -5.2782 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3798 -6.3009 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.8011 -6.1541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.2886 -7.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2523 -5.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 -7.3405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7114 -6.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3585 -4.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1932 -4.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0480 -5.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5543 -6.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4175 -5.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8635 -6.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8136 -7.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8960 -5.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1380 -5.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4642 -6.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3122 -5.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1550 -5.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9206 -6.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6785 -5.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8405 -4.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -8.7945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -10.1223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -8.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -9.8709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -11.1084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1502 -6.5340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9929 -6.2401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -6.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 -7.3419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 -6.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 -8.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9583 -6.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 -9.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -9.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4666 -9.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9756 -6.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7287 -6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2225 -6.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 -10.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3125 -5.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6387 -7.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -9.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3970 -6.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8184 -6.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5715 -6.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2398 -5.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6612 -5.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4143 -6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8357 -5.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5040 -5.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2571 -5.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9254 -5.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 31 6 1 6 0 0 0 32 7 1 6 0 0 0 8 35 1 0 0 0 0 12 41 1 0 0 0 0 15 40 1 0 0 0 0 19 46 2 0 0 0 0 20 49 2 0 0 0 0 21 52 2 0 0 0 0 22 55 1 0 0 0 0 23 55 2 0 0 0 0 34 24 1 1 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 37 2 0 0 0 0 25 38 1 0 0 0 0 26 36 1 0 0 0 0 26 45 2 0 0 0 0 27 42 2 0 0 0 0 27 45 1 0 0 0 0 28 42 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 1 0 0 0 36 38 2 0 0 0 0 38 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 40 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > HMDB01022 > Succinyl-CoA > SMP00016; SMP00032; SMP00057 $$$$ 769 Marvin 08300715152D 5 4 0 0 0 0 999 V2000 3.0790 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.6188 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3645 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 M CHG 1 2 -1 M END > HMDB00595 > Hydrogen carbonate > SMP00057; SMP00059; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246 $$$$ ACD/Labs0703071054 20 20 0 0 1 0 0 0 0 0 1 V2000 30.5465 -6.6010 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 -9.2610 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.3945 -7.2660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0909 -8.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6982 -8.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0909 -11.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6982 -11.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3945 -12.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8815 -5.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6982 -5.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 -8.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7872 -9.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2115 -7.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 -10.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3945 -8.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2428 -9.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5465 -9.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2428 -10.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5465 -10.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3945 -11.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 15 3 1 1 0 0 0 16 4 1 6 0 0 0 17 5 1 6 0 0 0 18 6 1 6 0 0 0 19 7 1 1 0 0 0 20 8 1 6 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 M END > HMDB06235 > 1D-Myo-inositol 3,4-bisphosphate > SMP00011 $$$$ ACD/Labs0920061412 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 33 36 0 0 1 M V30 BEGIN ATOM M V30 1 C 12.4202 -9.2091 0 0 M V30 2 C 12.4202 -10.5135 0 0 M V30 3 C 10.1183 -10.5135 0 0 M V30 4 C 11.2948 -11.1529 0 0 M V30 5 C 8.9673 -11.1529 0 0 M V30 6 C 13.6863 -8.7998 0 0 M V30 7 C 11.2948 -8.5313 0 0 M V30 8 C 10.1183 -9.2091 0 0 M V30 9 C 13.6863 -10.9227 0 0 M V30 10 C 14.4408 -9.8613 0 0 M V30 11 C 11.2948 -12.4957 0 0 M V30 12 C 8.9673 -12.4957 0 0 M V30 13 C 10.1183 -13.1607 0 0 M V30 14 C 13.6863 -7.4443 0 0 M V30 15 C 12.4202 -7.8407 0 0 M V30 16 C 8.9673 -9.8485 0 0 M V30 17 C 7.8419 -10.5135 0 0 M V30 18 C 16.001 -7.4059 0 0 M V30 19 C 14.8756 -6.7409 0 0 M V30 20 C 7.8419 -13.1607 0 0 M V30 21 C 12.4714 -6.8432 0 0 M V30 22 C 17.1519 -6.7153 0 0 M V30 23 C 18.3029 -7.3292 0 0 M V30 24 C 6.6654 -11.1529 0 0 M V30 25 C 18.3029 -8.6592 0 0 M V30 26 C 19.4539 -6.613 0 0 M V30 27 C 6.6654 -12.4957 0 0 M V30 28 H 10.1183 -11.8435 0 0 M V30 29 H 11.2948 -9.8229 0 0 M V30 30 H 12.4202 -11.8435 0 0 M V30 31 H 13.6863 -10.1298 0 0 M V30 32 O 12.3225 -13.1718 0 0 M V30 33 O 5.6084 -13.1718 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 M V30 2 1 6 1 M V30 3 1 7 1 M V30 4 1 1 15 CFG=1 M V30 5 1 4 2 M V30 6 1 9 2 M V30 7 1 2 30 CFG=3 M V30 8 1 8 3 M V30 9 1 5 3 M V30 10 1 4 3 M V30 11 1 3 28 CFG=3 M V30 12 1 11 4 M V30 13 1 4 29 CFG=1 M V30 14 1 12 5 M V30 15 1 5 16 CFG=1 M V30 16 1 17 5 M V30 17 1 10 6 M V30 18 1 14 6 M V30 19 1 6 31 CFG=3 M V30 20 1 8 7 M V30 21 1 10 9 M V30 22 1 13 11 M V30 23 2 20 12 M V30 24 1 13 12 M V30 25 1 19 14 M V30 26 1 14 21 CFG=3 M V30 27 1 24 17 M V30 28 1 19 18 M V30 29 1 22 18 M V30 30 1 27 20 M V30 31 1 23 22 M V30 32 1 25 23 M V30 33 1 26 23 M V30 34 1 27 24 M V30 35 1 11 32 CFG=3 M V30 36 2 33 27 M V30 END BOND M V30 END CTAB M END > HMDB01993 > 7a-Hydroxy-cholestene-3-one > SMP00035 $$$$ L-Phenylalanine.mol ChemDraw06100516032D 12 12 0 0 0 0 0 0 0 0999 V2000 1.6500 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 5 10 2 0 1 11 2 0 1 12 1 0 M END > HMDB00159 > L-Phenylalanine > SMP00008; SMP00019; SMP00206; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00369; SMP00370 $$$$ ACD/Labs11180810232D 23 24 0 0 1 0 0 0 0 0 1 V2000 27.0686 -9.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3720 -9.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7649 -10.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3720 -10.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7649 -13.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3720 -13.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0686 -14.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0686 -6.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3720 -5.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6757 -6.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6757 -10.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0686 -10.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9167 -11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2204 -11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9167 -12.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2204 -12.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0686 -13.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2204 -8.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2204 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3720 -6.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 -7.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 -8.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6757 -9.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 18 1 1 6 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 13 3 1 1 0 0 0 14 4 1 6 0 0 0 15 5 1 1 0 0 0 16 6 1 1 0 0 0 7 17 1 0 0 0 0 19 8 1 6 0 0 0 20 9 1 1 0 0 0 21 10 1 1 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 M END > HMDB05826 > Galactinol > SMP00043 $$$$ ACD/Labs11190813382D 13 13 0 0 0 0 0 0 0 0 1 V2000 27.4241 -5.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2722 -10.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5759 -11.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8794 -6.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5759 -7.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5759 -6.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4241 -8.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7277 -8.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4241 -9.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7277 -9.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5759 -10.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7277 -5.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7278 -4.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 13 12 1 0 0 0 0 M END > HMDB06242 > 3,4-Dihydroxymandelaldehyde > SMP00006 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 61 29 30 0 1 0 999 V2000 2.0793 0.1690 0.0000 C 0 0 2 0 0 0 0 0 0 2.8724 0.4310 0.0000 N 0 0 3 0 0 0 0 0 0 1.4345 0.6448 0.0000 O 0 0 0 0 0 0 0 0 0 1.8379 -0.6414 0.0000 C 0 0 1 0 0 0 0 0 0 3.4931 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 3.0448 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0.7621 0.1483 0.0000 C 0 0 1 0 0 0 0 0 0 1.0103 -0.6414 0.0000 C 0 0 1 0 0 0 0 0 0 2.3241 -1.3069 0.0000 O 0 0 0 0 0 0 0 0 0 4.2828 0.1379 0.0000 N 0 0 0 0 0 0 0 0 0 3.3276 -0.9310 0.0000 O 0 0 0 0 0 0 0 0 0 3.8276 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0276 0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0.5172 -1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 4.4517 0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6379 -0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 5.2379 1.2069 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4621 -0.1483 0.0000 P 0 0 3 0 0 0 0 0 0 -2.2862 -0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4655 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4655 0.6759 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1138 -0.1448 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9379 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1172 -0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1172 0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7621 -0.1414 0.0000 P 0 0 3 0 0 0 0 0 0 -4.7655 -0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5862 -0.1379 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7655 0.6828 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 6 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 2 0 0 0 7 13 1 1 0 0 8 14 1 6 0 0 10 15 2 0 0 0 13 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 2 0 0 0 7 8 1 0 0 0 12 15 1 0 0 0 M END > HMDB00082 > Cytidine triphosphate > SMP00019; SMP00046; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1169 24 24 0 1 0 999 V2000 1.5586 1.4103 0.0000 P 0 0 3 0 0 0 0 0 0 1.5552 0.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0.8103 1.4069 0.0000 O 0 0 0 0 0 0 0 0 0 1.5552 2.1586 0.0000 O 0 0 0 0 0 0 0 0 0 2.3069 1.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0.3138 0.0483 0.0000 C 0 0 1 0 0 0 0 0 0 0.3138 -0.7103 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3448 0.4207 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3448 -1.0931 0.0000 C 0 0 2 0 0 0 0 0 0 0.9655 -1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9931 0.0483 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3448 1.1724 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9931 -0.7103 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3448 -1.8448 0.0000 O 0 0 0 0 0 0 0 0 0 1.7103 -1.0828 0.0000 P 0 0 3 0 0 0 0 0 0 -1.6414 0.4207 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6448 -1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 2.4621 -1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 1.7103 -0.3310 0.0000 O 0 0 0 0 0 0 0 0 0 1.7103 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3931 0.4276 0.0000 P 0 0 3 0 0 0 0 0 0 -3.1414 0.4276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3897 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3966 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 6 2 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 10 1 6 0 0 8 11 1 0 0 0 8 12 1 6 0 0 9 13 1 0 0 0 9 14 1 1 0 0 10 15 1 0 0 0 11 16 1 1 0 0 13 17 1 1 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 2 0 0 0 16 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 11 13 1 0 0 0 M END > HMDB01498 > Inositol 1,4,5-trisphosphate > SMP00011; SMP00083; SMP00084; SMP00087; SMP00096; SMP00106; SMP00116; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00367; SMP00368 $$$$ ACD/Labs03270816442D 26 29 0 0 1 0 0 0 0 0 1 V2000 14.9933 -16.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2528 -14.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0261 -19.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2008 -19.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6438 -17.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6724 -17.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8186 -17.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4919 -16.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7239 -19.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3428 -15.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0178 -15.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8987 -19.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5965 -19.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2481 -17.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4229 -17.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1680 -15.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7684 -14.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1207 -17.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9460 -17.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4702 -16.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7489 -15.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2479 -16.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4217 -19.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0406 -15.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5383 -13.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5189 -14.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19 1 1 1 0 0 0 20 2 1 1 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 6 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 24 1 1 0 0 0 16 18 1 0 0 0 0 21 17 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 6 0 0 0 M END > HMDB00949 > Tetrahydrocortisol > SMP00130 $$$$ L-Threonine.mol ChemDraw06100516032D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 4 6 1 1 1 7 2 0 1 8 1 0 M END > HMDB00167 > L-Threonine > SMP00004; SMP00019; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 471 9 8 0 0 0 999 V2000 -1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6483 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9483 0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6483 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 1.9483 0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 M END > HMDB00661 > Glutaric acid > SMP00185; SMP00186 $$$$ ACD/Labs12160809572D 14 13 0 0 0 0 0 0 0 0 1 V2000 24.1493 -10.0996 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 24.1493 -10.9246 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 22.7203 -13.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2928 -8.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5782 -7.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0058 -12.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1493 -12.5747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1493 -8.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8638 -8.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4349 -12.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4349 -11.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8638 -9.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7203 -12.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5782 -8.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 M END > HMDB04122 > Selenocystine > SMP00029 $$$$ ACD/Labs11190812142D 15 15 0 0 1 0 0 0 0 0 1 V2000 19.7290 -15.0328 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 22.5870 -15.0328 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 22.5870 -10.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1581 -15.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1581 -10.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5870 -12.5578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8725 -12.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1581 -12.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8725 -11.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8725 -14.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4435 -14.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1581 -15.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1581 -13.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4435 -13.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8725 -13.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > HMDB03474 > 3,5-Diiodo-L-tyrosine > SMP00006 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 343 16 16 0 1 0 999 V2000 -1.8586 0.3552 0.0000 P 0 0 3 0 0 0 0 0 0 -1.1069 0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6069 0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8586 1.1069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8586 -0.3931 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4586 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0.1931 0.3552 0.0000 C 0 0 2 0 0 0 0 0 0 0.1931 -0.4034 0.0000 C 0 0 2 0 0 0 0 0 0 0.8414 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0.8414 -0.7862 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4586 -0.7759 0.0000 O 0 0 0 0 0 0 0 0 0 1.5000 0.3552 0.0000 C 0 0 1 0 0 0 0 0 0 1.5000 -0.4034 0.0000 C 0 0 2 0 0 0 0 0 0 0.8414 -1.5379 0.0000 O 0 0 0 0 0 0 0 0 0 2.1483 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 2.1483 -0.7759 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 7 6 1 1 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 11 1 6 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 14 1 1 0 0 12 15 1 6 0 0 13 16 1 6 0 0 12 13 1 0 0 0 M END > HMDB01254 > Glucosamine 6-phosphate > SMP00045; SMP00072 $$$$ ACD/Labs03180813372D 15 15 0 0 1 0 0 0 0 0 1 V2000 16.9934 -13.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6499 -15.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6649 -14.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3199 -15.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6599 -15.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6549 -16.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3249 -16.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3249 -14.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3299 -15.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3149 -16.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3349 -14.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3199 -17.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6599 -17.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8042 -12.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6549 -14.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 4 2 1 1 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 1 0 0 0 8 15 1 0 0 0 0 8 14 1 6 0 0 0 M END > HMDB00215 > N-Acetyl-D-glucosamine > SMP00045 $$$$ L-Serine.mol ChemDraw06100516032D 7 6 0 0 0 0 0 0 0 0999 V2000 0.2062 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 1 6 2 0 1 7 1 0 M END > HMDB00187 > L-Serine > SMP00004; SMP00009; SMP00033; SMP00034 $$$$ ACD/Labs08060814012D 20 19 0 0 0 0 0 0 0 0 1 V2000 30.7956 -5.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6438 -3.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1884 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3403 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0365 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4919 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8848 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7330 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5811 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6438 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4293 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1258 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2775 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6704 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9740 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8220 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5185 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2149 -4.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3669 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0631 -5.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > HMDB06547 > Stearidonic acid > SMP00018 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1090 12 12 0 0 0 999 V2000 -0.2379 0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0.4828 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2448 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9517 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0.4724 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6724 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 1.1931 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 1.9172 0.6724 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3862 0.7103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6793 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 1.9069 -0.9828 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 8 12 1 0 0 0 6 8 2 0 0 0 M END > HMDB01336 > 3,4-Dihydroxybenzeneacetic acid > SMP00006 $$$$ HMDB04035.mol ChemDraw05160714292D 32 35 0 0 0 0 0 0 0 0999 V2000 -3.3626 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3626 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -1.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -0.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -1.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -0.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5047 -0.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 -3.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -2.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -2.2134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 2.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0771 2.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 0.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 12 18 1 1 17 19 1 1 9 20 1 1 5 21 1 1 2 22 1 1 11 23 1 6 10 24 1 6 19 25 1 6 19 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 26 32 1 1 M END > HMDB04035 > 22b-Hydroxycholesterol > SMP00130 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1167 24 24 0 1 0 999 V2000 -0.0069 -1.8517 0.0000 P 0 0 3 0 0 0 0 0 0 -0.0034 -1.1069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7586 -1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0.7414 -1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0069 -2.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -0.3552 0.0000 C 0 0 2 0 0 0 0 0 0 0.6586 0.0276 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6483 0.0276 0.0000 C 0 0 2 0 0 0 0 0 0 0.6586 0.7862 0.0000 C 0 0 1 0 0 0 0 0 0 1.3069 -0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6483 0.7862 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3000 -0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 1.1621 0.0000 C 0 0 2 0 0 0 0 0 0 1.3069 1.1621 0.0000 O 0 0 0 0 0 0 0 0 0 2.0552 -0.3448 0.0000 P 0 0 3 0 0 0 0 0 0 -1.3000 1.1621 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0034 1.9103 0.0000 O 0 0 0 0 0 0 0 0 0 2.8034 -0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 2.0517 0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 2.0517 -1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0483 1.1655 0.0000 P 0 0 3 0 0 0 0 0 0 -2.8000 1.1655 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0483 1.9138 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0517 0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 6 2 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 10 1 6 0 0 8 11 1 0 0 0 8 12 1 1 0 0 9 13 1 0 0 0 9 14 1 1 0 0 10 15 1 0 0 0 11 16 1 1 0 0 13 17 1 6 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 2 0 0 0 16 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 11 13 1 0 0 0 M END > HMDB01143 > Inositol 1,3,4-trisphosphate > SMP00011 $$$$ ACD/Labs03200814422D 27 30 0 0 1 0 0 0 0 0 1 V2000 23.2579 -22.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2579 -24.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1475 -25.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0371 -24.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0371 -22.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1475 -21.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9266 -25.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8162 -24.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8162 -22.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9266 -21.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7057 -21.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7057 -19.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8162 -18.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9266 -19.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7808 -22.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0633 -20.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7808 -18.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4551 -16.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3684 -25.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9338 -17.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8162 -20.5147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9266 -23.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9338 -23.7756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4788 -24.8785 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.4788 -22.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5893 -25.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3684 -23.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 2 0 0 0 0 2 19 1 0 0 0 0 12 20 1 1 0 0 0 9 21 1 1 0 0 0 10 22 1 6 0 0 0 11 23 1 6 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 2 0 0 0 0 M END > HMDB01425 > Estrone sulfate > SMP00041; SMP00068 $$$$ ACD/Labs01150920182D 16 17 0 0 0 0 0 0 0 0 1 V2000 12.8291 -10.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8804 -8.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5221 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7532 -11.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3678 -10.1575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7532 -10.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0095 -9.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9726 -10.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8168 -9.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9726 -11.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2347 -11.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2581 -10.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2581 -11.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5436 -10.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5436 -11.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0731 -8.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 M END > HMDB00472 > 5-Hydroxy-L-tryptophan > SMP00063 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4664 32 35 0 1 0 999 V2000 0.4103 -1.1828 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6690 -1.8276 0.0000 C 0 0 1 0 0 0 0 0 0 0.4000 0.0931 0.0000 C 0 0 1 0 0 0 0 0 0 1.6103 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7690 -1.1931 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6517 -3.0862 0.0000 C 0 0 0 0 0 0 0 0 0 1.5931 0.4759 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7000 0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0.6276 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 2.3310 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8586 -1.8276 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7828 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7690 -3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 1.9966 1.6828 0.0000 C 0 0 2 0 0 0 0 0 0 -2.8586 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9448 -1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8586 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 2.3931 2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0.7828 2.0759 0.0000 C 0 0 0 0 0 0 0 0 0 3.2000 1.2759 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9448 -3.7207 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0552 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 3.6379 3.1517 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0552 -3.1000 0.0000 C 0 0 2 0 0 0 0 0 0 4.0310 4.3448 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1552 -3.7379 0.0000 O 0 0 0 0 0 0 0 0 0 5.2759 4.6103 0.0000 C 0 0 3 0 0 0 0 0 0 5.6690 5.8035 0.0000 C 0 0 0 0 0 0 0 0 0 6.1207 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0.4276 -2.4414 0.0000 H 0 0 0 0 0 0 0 0 0 -0.6828 -0.5690 0.0000 H 0 0 0 0 0 0 0 0 0 -1.7552 -2.4517 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 14 18 1 0 0 0 14 19 1 6 0 0 14 20 1 6 0 0 15 21 1 0 0 0 16 22 1 0 0 0 18 23 1 0 0 0 21 24 1 0 0 0 23 25 1 0 0 0 24 26 1 1 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 7 10 1 1 0 0 8 12 1 0 0 0 13 15 2 0 0 0 22 24 1 0 0 0 1 30 1 6 0 0 2 31 1 1 0 0 5 32 1 6 0 0 M END > HMDB06283 > 20α-Hydroxycholesterol > SMP00130 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 435 24 23 0 0 0 999 V2000 1.0621 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 1.7138 0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0.4138 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 2.4586 0.4724 0.0000 P 0 0 3 0 0 0 0 0 0 -0.2379 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 3.2069 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 2.4552 1.2207 0.0000 O 0 0 0 0 0 0 0 0 0 2.4586 -0.2793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8862 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2379 1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 3.9586 0.4724 0.0000 P 0 0 3 0 0 0 0 0 0 -0.8862 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 4.7069 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 3.9586 1.2207 0.0000 O 0 0 0 0 0 0 0 0 0 3.9586 -0.2793 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5345 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1862 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8345 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1862 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8345 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4828 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1345 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7828 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1345 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 15 2 0 0 0 12 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > HMDB00961 > Farnesyl pyrophosphate > SMP00023; SMP00024; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ISISHOST03240423062D 1 1.00000 0.00000 2141 7 6 0 0 0 999 V2000 -0.1862 -0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8345 0.0552 0.0000 C 0 0 3 0 0 0 0 0 0 0.4655 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4862 -0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8345 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 1.1138 -0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 1.7621 0.0552 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 6 7 2 0 0 0 M END > HMDB01318 > 4-Methylpentanal > SMP00130 $$$$ ACD/Labs06190910272D 23 23 0 0 0 0 0 0 0 0 1 V2000 14.6281 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6281 -20.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4763 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4762 -20.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3244 -20.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4763 -16.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7799 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9317 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0835 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2354 -18.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3872 -18.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5390 -18.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6908 -18.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8426 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9944 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1462 -18.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6908 -16.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0835 -16.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7799 -20.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9945 -16.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7799 -19.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -16.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 14 1 0 0 0 0 19 10 1 0 0 0 0 20 2 1 0 0 0 0 21 16 2 0 0 0 0 22 2 1 0 0 0 0 23 7 1 0 0 0 0 M END > HMDB12452 > all-trans-18-Hydroxyretinoic acid > SMP00074 $$$$ Coproporphyrin III.mol ChemDraw06140510112D 48 52 0 0 0 0 0 0 0 0999 V2000 -1.0492 1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6442 1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 0.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3953 1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 0.3048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -1.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -1.3191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -1.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -1.0174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 -2.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -2.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 -3.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 -2.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -4.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 -2.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 3.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 3.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 4.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 4.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -1.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5935 0.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 0.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 2.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 1.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 1 5 1 0 5 11 2 0 3 23 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 10 2 0 10 17 1 0 8 11 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 24 1 0 14 17 2 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 18 22 1 0 22 23 2 0 20 24 2 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 31 32 1 0 32 33 2 0 32 34 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 19 30 1 0 18 35 1 0 7 45 1 0 6 40 1 0 25 13 1 0 1 46 1 0 12 47 1 0 46 31 1 0 2 48 1 0 M END > HMDB00570 > Coproporphyrin III > SMP00024; SMP00342; SMP00345; SMP00346 $$$$ SAICAR.mol ChemDraw06080509352D 19 18 0 0 0 0 0 0 0 0999 V2000 0.8250 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 1 9 2 0 0 0 1 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 15 16 1 0 0 0 15 19 1 1 0 0 2 11 1 0 0 0 M END > HMDB00279 > Saccharopine > SMP00037; SMP00186; SMP00239 $$$$ B-Alanine.mol ChemDraw06090516352D 6 5 0 0 0 0 0 0 0 0999 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 4 1 0 2 4 1 0 1 5 2 0 1 6 1 0 M END > HMDB00056 > Beta-Alanine > SMP00007; SMP00016; SMP00046; SMP00067; SMP00192; SMP00351 $$$$ ACD/Labs09090816032D 56 56 0 0 1 0 0 0 0 0 1 V2000 38.4487 -8.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6037 -6.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4751 -7.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.1755 -6.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9688 -8.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1134 -7.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7531 -8.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5202 -7.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.0334 -8.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.2034 -7.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4467 -6.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1217 -5.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1369 -9.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8632 -9.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0045 -9.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7264 -10.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4105 -9.0946 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.0669 -10.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7542 -7.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3975 -11.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7433 -11.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2976 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4494 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6012 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7530 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9048 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0566 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2084 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3602 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5120 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6638 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8156 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9674 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1192 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2710 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4228 -10.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5746 -9.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5746 -8.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9687 -11.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1205 -11.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2723 -11.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4241 -11.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5759 -11.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7277 -11.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8795 -11.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0313 -11.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1831 -11.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3349 -11.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4867 -11.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6385 -11.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7903 -11.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9421 -11.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0939 -11.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2457 -11.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2457 -13.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 1 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 7 1 0 0 0 0 14 21 1 6 0 0 0 14 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 17 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 21 1 0 0 0 0 55 56 2 0 0 0 0 M END > HMDB09778 > PI(16:0/16:0) > SMP00025 $$$$ ACD/Labs12180814512D 23 22 0 0 1 0 0 0 0 0 1 V2000 22.0450 -18.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3319 -16.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6174 -18.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7594 -19.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4740 -19.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0450 -19.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1884 -19.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3305 -19.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9029 -19.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6160 -19.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1884 -17.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6160 -18.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4740 -16.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9029 -16.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4740 -16.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9015 -18.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0450 -16.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7594 -15.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6160 -16.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9015 -17.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3305 -15.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6160 -16.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6174 -17.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > HMDB04680 > 16(R)-HETE > SMP00075 $$$$ Untitled Document-1 ChemDraw06180711062D 27 29 0 0 0 0 0 0 0 0999 V2000 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.8563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 2 0 1 15 1 0 2 16 1 0 13 17 2 0 11 18 2 0 10 19 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 22 1 0 24 23 1 0 22 25 1 6 20 26 1 6 21 27 1 1 M END > HMDB00244 > Riboflavin > SMP00070 $$$$ Marvin 03270711552D 53 55 0 0 1 0 999 V2000 -8.1099 1.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3648 0.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1718 0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8128 -0.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0677 -1.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 -0.1324 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4538 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0947 -1.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 -1.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -0.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -2.0702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -1.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 -2.5117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2108 -2.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -3.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 -2.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -2.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 -2.6102 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -3.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -2.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -1.6541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 -1.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 -1.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -0.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 0.5282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7596 0.7832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7596 1.6082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9750 1.8631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4900 1.1957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 2.6477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 3.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 2.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 3.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 4.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 4.9652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 0.6338 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -0.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 0.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -3.2964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 1 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 34 47 1 6 0 0 0 33 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 17 53 1 1 0 0 0 M END > HMDB01243 > Isobutyryl-CoA > SMP00032 $$$$ ACD/Labs01190913352D 28 29 0 0 1 0 0 0 0 0 1 V2000 28.8659 -15.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6523 -16.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9427 -12.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6604 -12.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4468 -13.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3125 -11.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2825 -15.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4856 -15.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2720 -16.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4752 -16.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9063 -11.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2616 -17.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3229 -12.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7032 -11.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2971 -12.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4647 -17.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1490 -11.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9355 -12.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0939 -12.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5065 -13.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5413 -10.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5260 -12.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2866 -11.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0835 -11.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4961 -14.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2929 -14.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3198 -10.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7646 -13.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 7 1 1 1 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 19 15 1 1 0 0 0 15 24 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 28 1 6 0 0 0 19 20 1 0 0 0 0 20 26 1 6 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 M END > HMDB03235 > Prostaglandin G2 > SMP00075; SMP00077; SMP00083; SMP00084; SMP00085; SMP00086; SMP00087; SMP00093; SMP00094; SMP00096; SMP00098; SMP00101; SMP00102; SMP00104; SMP00106; SMP00109; SMP00113; SMP00114; SMP00116; SMP00120; SMP00245; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00289 $$$$ ACD/Labs12170810212D 34 36 0 0 0 0 0 0 0 0 1 V2000 18.7807 -25.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3790 -24.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9149 -22.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6470 -24.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7809 -24.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5130 -24.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7809 -23.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5130 -25.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9149 -23.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5130 -23.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6470 -22.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5130 -26.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4230 -22.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6309 -21.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3790 -26.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4310 -21.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5289 -21.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3790 -27.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2450 -26.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2450 -28.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2450 -29.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1111 -29.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1111 -30.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9771 -31.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9771 -32.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8431 -32.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9771 -29.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8431 -33.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7091 -34.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7091 -32.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7091 -35.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5752 -35.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5752 -36.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4412 -35.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > HMDB04198 > Reduced Vitamin K (phylloquinone) > SMP00268; SMP00269; SMP00270; SMP00271 $$$$ ISISHOST03240423082D 1 1.00000 0.00000 3102 54 56 0 1 0 999 V2000 0.6552 2.1724 0.0000 N 0 0 3 0 0 0 0 0 0 -0.2172 1.5828 0.0000 C 0 0 2 0 0 0 0 0 0 1.9690 2.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0.6552 2.9310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8345 2.0310 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4414 0.8759 0.0000 C 0 0 1 0 0 0 0 0 0 1.9690 2.9310 0.0000 C 0 0 0 0 0 0 0 0 0 2.6172 1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 1.3103 3.3138 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4483 1.5931 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2069 0.8759 0.0000 C 0 0 1 0 0 0 0 0 0 0.0000 0.2724 0.0000 O 0 0 0 0 0 0 0 0 0 2.6172 3.3069 0.0000 C 0 0 0 0 0 0 0 0 0 3.2759 2.1724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1483 1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6483 0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 3.2759 2.9310 0.0000 N 0 0 0 0 0 0 0 0 0 2.6172 4.0552 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1759 1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3862 0.2655 0.0000 P 0 0 3 0 0 0 0 0 0 -4.3724 1.3138 0.0000 P 0 0 3 0 0 0 0 0 0 -2.3345 1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1241 0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3966 -0.4103 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3759 -0.3172 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3828 2.0483 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1241 1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3724 -1.7759 0.0000 P 0 0 3 0 0 0 0 0 0 -3.5931 -1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3690 -2.5379 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1310 -1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9483 -1.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2966 -1.7862 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6483 -1.4138 0.0000 C 0 0 3 0 0 0 0 0 0 -2.2966 -2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3069 -0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6483 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3483 -1.4103 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0000 -2.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3000 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0.9483 -1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 1.6000 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 2.2483 -1.4103 0.0000 N 0 0 0 0 0 0 0 0 0 1.6000 -2.5379 0.0000 O 0 0 0 0 0 0 0 0 0 2.8966 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 3.5483 -1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 4.1966 -1.7862 0.0000 S 0 0 0 0 0 0 0 0 0 4.8448 -1.4103 0.0000 C 0 0 0 0 0 0 0 0 0 5.4966 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 4.8448 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 6.1448 -1.4103 0.0000 C 0 0 1 0 0 0 0 0 0 6.7965 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 6.1448 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 1 6 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01166 > 3-Hydroxybutyryl-CoA > SMP00037; SMP00051; SMP00073; SMP00136; SMP00186 $$$$ ACD/Labs11210818142D 12 12 0 0 1 0 0 0 0 0 1 V2000 13.0243 -11.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4532 -12.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0243 -13.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5953 -12.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5953 -11.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4532 -10.4322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7388 -12.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0243 -12.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7388 -11.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3098 -12.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3098 -11.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4532 -11.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 1 0 0 0 8 3 1 6 0 0 0 10 4 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 6 0 0 0 10 11 1 0 0 0 0 M END > HMDB00169 > D-Mannose > SMP00043; SMP00064 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 110 25 26 0 1 0 999 V2000 1.2862 0.1483 0.0000 C 0 0 2 0 0 0 0 0 0 2.0759 0.4069 0.0000 N 0 0 3 0 0 0 0 0 0 0.6414 0.6207 0.0000 O 0 0 0 0 0 0 0 0 0 1.0414 -0.6621 0.0000 C 0 0 1 0 0 0 0 0 0 2.6966 -0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 2.2483 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0345 0.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0.2138 -0.6621 0.0000 C 0 0 1 0 0 0 0 0 0 1.5276 -1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 3.4897 0.1172 0.0000 N 0 0 0 0 0 0 0 0 0 2.5345 -0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 3.0310 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8207 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2759 -1.3241 0.0000 O 0 0 0 0 0 0 0 0 0 3.6586 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4310 -0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 4.4448 1.1862 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2586 -0.1724 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0828 -0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2621 -0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2621 0.6517 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9069 -0.1690 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9103 -0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7310 -0.1690 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9103 0.6586 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 6 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 2 0 0 0 7 13 1 1 0 0 8 14 1 6 0 0 10 15 2 0 0 0 13 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 2 0 0 0 7 8 1 0 0 0 12 15 1 0 0 0 M END > HMDB01546 > CDP > SMP00046 $$$$ ACD/Labs01190908452D 52 54 0 0 1 0 0 0 0 0 1 V2000 31.8184 -15.7453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.5411 -15.4140 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.1155 -16.4367 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5368 -16.2899 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0243 -17.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9880 -16.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9305 -17.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4471 -16.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0942 -14.8018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9289 -14.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7838 -15.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2900 -16.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1533 -15.9671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5992 -17.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5493 -17.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6317 -15.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8737 -15.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0479 -15.5123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2000 -17.0430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8908 -15.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6563 -16.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9830 -18.9303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9830 -20.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4878 -18.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7733 -20.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4878 -21.2442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8859 -16.6698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7287 -16.3759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2415 -16.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7555 -17.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0257 -17.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2392 -18.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6941 -16.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2024 -19.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4645 -19.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2024 -20.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7113 -16.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4645 -16.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9583 -16.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4878 -20.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0483 -15.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3745 -17.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1328 -16.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7733 -19.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5542 -16.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3073 -16.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9756 -16.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3969 -15.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1501 -16.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5715 -16.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2398 -15.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9929 -15.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 19 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 12 39 1 0 0 0 0 15 38 1 0 0 0 0 18 43 2 0 0 0 0 20 47 2 0 0 0 0 21 50 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 44 1 0 0 0 0 25 40 1 0 0 0 0 25 44 2 0 0 0 0 26 40 1 0 0 0 0 27 43 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 1 0 0 0 0 36 40 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 M END > HMDB02307 > Acrylyl-CoA > SMP00016 $$$$ ACD/Labs12180814532D 25 24 0 0 1 0 0 0 0 0 1 V2000 25.0087 -18.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8653 -20.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1507 -18.1034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4363 -24.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0073 -24.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7232 -19.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4377 -18.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0087 -18.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1522 -19.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8653 -19.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1507 -18.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8666 -18.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2942 -19.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5797 -18.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4363 -19.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5812 -19.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7218 -18.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0073 -19.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0073 -20.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0073 -21.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0073 -22.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2928 -20.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2928 -21.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7218 -23.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7218 -23.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 1 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 M END > HMDB04684 > 11,12,15-THETA > SMP00075 $$$$ ISISHOST03240423062D 1 1.00000 0.00000 2210 60 64 0 0 0 999 V2000 0.3931 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.9034 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0.3828 -0.6103 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3000 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 1.3828 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0.9690 -2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 1.1103 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9310 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 2.1276 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 1.6483 -2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 1.4690 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3793 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9241 -0.5069 0.0000 N 0 0 0 0 0 0 0 0 0 2.5931 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 1.7138 -3.4034 0.0000 C 0 0 0 0 0 0 0 0 0 1.0966 0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8862 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4483 -2.2483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5966 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 3.3345 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 2.3172 0.0586 0.0000 O 0 0 0 0 0 0 0 0 0 1.1000 -3.8310 0.0000 O 0 0 0 0 0 0 0 0 0 2.3966 -3.7172 0.0000 O 0 0 0 0 0 0 0 0 0 1.3241 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0.3793 0.6483 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6310 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8345 -2.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9241 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0.9034 1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 2.0621 1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0.3793 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9241 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9069 -3.4276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5931 0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 1.0517 2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 2.5448 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2793 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6655 -1.8655 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4690 -2.3724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5897 -3.7414 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2931 -3.8621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9138 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9276 0.6483 0.0000 N 0 0 0 0 0 0 0 0 0 1.7621 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 3.2828 0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9276 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4069 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6621 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 2.3241 2.1276 0.0000 O 0 0 0 0 0 0 0 0 0 1.9069 3.3586 0.0000 O 0 0 0 0 0 0 0 0 0 3.7621 0.3069 0.0000 O 0 0 0 0 0 0 0 0 0 3.5345 1.5897 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5069 2.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9586 1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 2.8793 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5103 2.5448 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7034 2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0172 3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4207 4.0793 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7103 3.9034 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 16 2 0 0 0 12 17 2 0 0 0 12 18 1 0 0 0 13 19 2 0 0 0 14 20 1 0 0 0 14 21 2 0 0 0 15 22 1 0 0 0 15 23 2 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 24 29 2 0 0 0 24 30 1 0 0 0 25 31 2 0 0 0 26 32 1 0 0 0 27 33 1 0 0 0 28 34 2 0 0 0 29 35 1 0 0 0 30 36 1 0 0 0 31 37 1 0 0 0 32 38 1 0 0 0 32 39 2 0 0 0 33 40 1 0 0 0 33 41 2 0 0 0 34 42 1 0 0 0 34 43 1 0 0 0 35 44 1 0 0 0 36 45 1 0 0 0 37 46 2 0 0 0 42 47 2 0 0 0 42 48 1 0 0 0 44 49 1 0 0 0 44 50 2 0 0 0 45 51 1 0 0 0 45 52 2 0 0 0 47 53 1 0 0 0 48 54 1 0 0 0 53 55 1 0 0 0 54 56 1 0 0 0 54 57 2 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 5 7 2 0 0 0 17 19 1 0 0 0 29 31 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 M END > HMDB00916 > Uroporphyrin III > SMP00024; SMP00345 $$$$ ACD/Labs11170816432D 8 8 0 0 0 0 0 0 0 0 1 V2000 22.9963 -13.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9963 -17.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9963 -14.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9963 -16.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1303 -15.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8624 -15.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1303 -16.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8624 -16.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 M END > HMDB03364 > Quinone > SMP00070 $$$$ ACD/Labs10100812482D 14 15 0 0 0 0 0 0 0 0 1 V2000 18.8066 -13.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6750 -12.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1307 -11.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1307 -10.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9789 -12.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1766 -11.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8270 -10.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3956 -10.0391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9789 -9.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3956 -12.1909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8270 -11.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9789 -13.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5065 -11.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6750 -9.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 M END > HMDB11103 > 1,7-Dimethyluric acid > SMP00028 $$$$ Glycocholic acid.mol ChemDraw06100516052D 36 39 0 0 0 0 0 0 0 0999 V2000 -3.4192 -1.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -1.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 1.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 2.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 1.1807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -1.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7047 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 -1.8961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 15 23 1 6 14 24 1 0 11 24 1 0 24 25 1 1 24 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 10 29 1 0 29 30 1 0 1 30 1 0 6 30 1 0 30 31 1 1 22 32 2 0 22 33 1 0 29 34 1 6 10 35 1 1 11 36 1 6 M END > HMDB00138 > Glycocholic acid > SMP00035 $$$$ ACD/Labs09100813102D 28 27 0 0 1 0 0 0 0 0 1 V2000 15.2025 -15.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2908 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3792 -15.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1141 -15.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4676 -15.7242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1401 -16.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3433 -17.0289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8499 -15.7242 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9899 -17.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8499 -13.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2191 -16.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8964 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7446 -15.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5928 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4410 -15.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2892 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1374 -15.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9856 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8338 -15.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5302 -15.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3784 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2266 -15.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0748 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9230 -15.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7712 -15.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6194 -15.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6194 -13.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 1 0 0 0 2 7 1 6 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 4 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 5 1 0 0 0 0 27 28 2 0 0 0 0 M END > HMDB07853 > LPA(16:0/0:0) > SMP00025; SMP00039 $$$$ ACD/Labs01290912162D 32 34 0 0 0 0 0 0 0 0 1 V2000 24.0013 -29.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1531 -31.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8494 -30.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0013 -32.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4567 -26.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3049 -25.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5458 -31.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3940 -33.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1531 -30.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8494 -31.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3940 -32.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4567 -27.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3049 -24.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0904 -32.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0904 -33.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3049 -29.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9386 -31.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6085 -28.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7867 -33.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6349 -34.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6976 -32.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2422 -34.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2422 -31.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3049 -28.5521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9386 -34.5371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7867 -32.5421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4567 -23.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1531 -23.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4567 -30.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9386 -30.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6085 -29.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7603 -27.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 18 1 0 0 0 0 13 27 1 0 0 0 0 13 28 2 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 25 1 0 0 0 0 15 22 1 0 0 0 0 16 29 2 0 0 0 0 16 24 1 0 0 0 0 17 30 2 0 0 0 0 17 26 1 0 0 0 0 18 31 1 0 0 0 0 18 32 2 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 M END > HMDB01846 > Tetrahydrofolic acid > SMP00004; SMP00005; SMP00033; SMP00053; SMP00123 $$$$ ACD/Labs01260912142D 16 16 0 0 1 0 0 0 0 0 1 V2000 15.4293 -12.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4293 -14.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2774 -12.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2774 -14.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1256 -12.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1256 -14.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2774 -16.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5811 -14.9665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5811 -12.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7329 -12.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8847 -12.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0366 -12.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1884 -12.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0366 -14.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8847 -10.9765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5811 -10.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 12 2 0 0 0 0 11 15 1 6 0 0 0 16 9 2 0 0 0 0 M END > HMDB11631 > L-3-Hydroxykynurenine > SMP00063 $$$$ ACD/Labs11250810082D 60 62 0 0 1 0 0 0 0 0 1 V2000 25.6635 -6.8695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5702 -6.4679 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.6906 -7.7076 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.4134 -7.5296 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1559 -9.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8998 -7.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 -8.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8805 -8.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2406 -5.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8282 -5.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5006 -7.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3122 -7.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3263 -7.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2769 -8.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1042 -6.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0648 -9.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8217 -6.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0051 -8.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6692 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1150 -6.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4020 -8.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6792 -8.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 -10.7300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8937 -12.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 -10.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2154 -12.0347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 -13.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6849 -7.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1306 -7.6339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2071 -8.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6180 -8.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1576 -8.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2043 -9.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9677 -7.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 -11.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4773 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 -12.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0491 -7.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 -12.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9620 -8.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1363 -7.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4575 -6.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6408 -8.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2154 -11.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7720 -7.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4949 -7.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4077 -7.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8321 -6.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7450 -6.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0221 -6.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 -6.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1093 -6.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2178 -7.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4678 -6.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2992 -7.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2779 -5.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9406 -7.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3864 -6.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8535 -7.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5764 -7.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 59 1 0 0 0 0 1 60 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 13 41 1 0 0 0 0 16 40 1 0 0 0 0 19 45 2 0 0 0 0 20 53 2 0 0 0 0 21 55 2 0 0 0 0 22 60 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 39 1 0 0 0 0 26 44 2 0 0 0 0 27 39 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 53 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 45 1 0 0 0 0 46 47 1 0 0 0 0 47 53 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 54 56 1 0 0 0 0 55 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 M END > HMDB03939 > 3-Oxodecanoyl-CoA > SMP00054 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 44 32 34 0 1 0 999 V2000 2.3724 0.5379 0.0000 N 0 0 3 0 0 0 0 0 0 2.9966 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 1.6103 0.2862 0.0000 C 0 0 2 0 0 0 0 0 0 2.6483 1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 3.7241 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 3.0759 -0.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0.9379 0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 1.3552 -0.4517 0.0000 C 0 0 1 0 0 0 0 0 0 3.5034 1.3552 0.0000 N 0 0 0 0 0 0 0 0 0 4.4621 0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 3.8586 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0.2862 0.3207 0.0000 C 0 0 1 0 0 0 0 0 0 0.5414 -0.4517 0.0000 C 0 0 1 0 0 0 0 0 0 1.8310 -1.1172 0.0000 O 0 0 0 0 0 0 0 0 0 4.5586 -0.5690 0.0000 N 0 0 0 0 0 0 0 0 0 5.1138 0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 3.9483 -1.9000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4931 0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0.2759 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1069 0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9310 0.0310 0.0000 P 0 0 3 0 0 0 0 0 0 -2.7586 0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9379 -0.7931 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9379 0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5828 0.0345 0.0000 P 0 0 3 0 0 0 0 0 0 -4.4069 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5862 -0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5862 0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2310 0.0414 0.0000 P 0 0 3 0 0 0 0 0 0 -5.2379 -0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0586 0.0448 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2379 0.8655 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 1 0 0 0 10 16 2 0 0 0 11 17 1 0 0 0 12 18 1 1 0 0 13 19 1 6 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB01273 > Guanosine triphosphate > SMP00005; SMP00019; SMP00050; SMP00057; SMP00128; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00309; SMP00310; SMP00311; SMP00312; SMP00320; SMP00321; SMP00322; SMP00333; SMP00335; SMP00338; SMP00343; SMP00354; SMP00391 $$$$ ACD/Labs06190910172D 22 22 0 0 0 0 0 0 0 0 1 V2000 14.6281 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6281 -20.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4762 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4762 -20.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3244 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3244 -20.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4762 -22.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7070 -17.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2133 -17.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7799 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9317 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0835 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2354 -18.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3872 -18.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5390 -18.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6908 -18.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8426 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9944 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1462 -18.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6908 -16.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0835 -16.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7799 -20.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 7 4 2 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 1 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 16 1 0 0 0 0 21 12 1 0 0 0 0 22 2 1 0 0 0 0 M END > HMDB12329 > 4-Oxoretinol > SMP00074 $$$$ ACD/Labs11200809052D 61 63 0 0 1 0 0 0 0 0 1 V2000 23.5208 -15.9433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.6891 -21.8641 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.7493 -22.8221 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.4308 -23.5171 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.4958 -22.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8824 -21.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0029 -23.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5156 -24.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8620 -21.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9642 -23.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2514 -23.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3460 -22.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4623 -21.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5125 -26.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5771 -25.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5161 -22.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5344 -22.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6102 -23.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1610 -16.3824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3149 -19.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1944 -17.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9552 -19.6023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8347 -17.6863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3094 -28.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8045 -26.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8045 -28.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5949 -27.7607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3094 -26.5231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8221 -20.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0154 -20.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7744 -16.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6288 -20.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5810 -16.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7016 -18.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5333 -12.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3400 -13.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2797 -12.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5935 -13.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4730 -11.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4002 -14.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2195 -11.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6538 -14.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4128 -10.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8096 -23.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4605 -14.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8949 -18.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9950 -19.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6492 -21.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1592 -10.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0609 -25.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0632 -24.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8459 -25.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8474 -24.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7141 -15.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7619 -19.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6413 -17.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3094 -28.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0239 -26.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0239 -27.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2860 -27.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5949 -26.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 54 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 2 0 0 0 0 6 32 1 0 0 0 0 7 44 1 0 0 0 0 53 8 1 1 0 0 0 30 13 1 1 0 0 0 52 14 1 1 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 19 54 2 0 0 0 0 20 55 2 0 0 0 0 21 56 2 0 0 0 0 22 34 1 0 0 0 0 22 55 1 0 0 0 0 23 33 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 50 25 1 6 0 0 0 25 58 1 0 0 0 0 25 60 1 0 0 0 0 26 59 1 0 0 0 0 26 60 2 0 0 0 0 27 57 1 0 0 0 0 27 61 2 0 0 0 0 28 58 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 34 46 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 45 1 0 0 0 0 43 49 1 0 0 0 0 51 44 1 6 0 0 0 45 54 1 0 0 0 0 46 56 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 53 1 0 0 0 0 57 59 2 0 0 0 0 58 59 1 0 0 0 0 M END > HMDB03571 > Lauroyl-CoA > SMP00051; SMP00052; SMP00054 $$$$ Pyridoxine.mol ChemDraw06060511322D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7145 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 8 11 2 0 2 11 1 0 11 12 1 0 M END > HMDB00239 > Pyridoxine > SMP00017 $$$$ ACD/Labs11200809122D 14 13 0 0 0 0 0 0 0 0 1 V2000 27.9719 -10.0348 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 31.4275 -6.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2755 -4.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6682 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5163 -12.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9719 -6.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9719 -12.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1238 -8.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1238 -6.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9719 -8.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8202 -10.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8202 -12.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2755 -6.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6682 -12.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 M END > HMDB06343 > Selenocystathionine > SMP00029 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4817 26 28 0 1 0 999 V2000 1.8483 -0.0276 0.0000 N 0 0 1 0 0 0 0 0 0 2.6345 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 1.0586 -0.2897 0.0000 C 0 0 1 0 0 0 0 0 0 1.3621 0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 2.6379 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 3.3483 -0.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0.3862 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0.8000 -1.0793 0.0000 C 0 0 1 0 0 0 0 0 0 1.8517 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 3.3483 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 4.0621 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2897 -0.2897 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0276 -1.0793 0.0000 C 0 0 1 0 0 0 0 0 0 1.2724 -1.8621 0.0000 O 0 0 0 0 0 0 0 0 0 4.0621 1.0552 0.0000 N 0 0 0 0 0 0 0 0 0 3.3448 2.3000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0759 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5172 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7931 -0.4448 0.0000 Se 0 0 0 0 0 0 0 0 0 -2.5103 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2276 -0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9448 -0.0276 0.0000 C 0 0 3 0 0 0 0 0 0 -4.6586 -0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9448 0.8000 0.0000 N 0 0 0 0 0 0 0 0 0 -5.3793 -0.0276 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6586 -1.2759 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 3 1 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 1 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 23 26 2 0 0 0 5 9 1 0 0 0 11 15 2 0 0 0 12 13 1 0 0 0 M END > HMDB11117 > Se-Adenosylselenohomocysteine > SMP00029 $$$$ ACD/Labs12180810552D 5 4 0 0 0 0 0 0 0 0 1 V2000 24.7932 -12.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5077 -13.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2222 -12.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9367 -13.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6511 -12.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > HMDB04327 > 1-Butanol > SMP00136 $$$$ ACD/Labs11250810432D 59 61 0 0 1 0 0 0 0 0 1 V2000 30.9384 -11.1751 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8451 -10.7735 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9655 -12.0132 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.6883 -11.8352 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.4308 -13.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1747 -11.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8929 -13.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1554 -12.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5155 -10.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1031 -10.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7755 -11.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5871 -11.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6012 -12.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5518 -12.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3791 -11.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3397 -13.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0966 -10.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 -12.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9441 -10.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3899 -10.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9541 -12.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1686 -15.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1686 -16.6451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3563 -14.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4903 -16.3403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3563 -17.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9598 -12.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4055 -11.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4820 -12.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8929 -13.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4325 -12.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4792 -14.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2426 -12.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2224 -15.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7522 -15.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2224 -16.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3240 -12.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3563 -16.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2369 -12.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4112 -11.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7324 -11.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9157 -12.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4903 -15.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0469 -11.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7698 -11.7093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6826 -12.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0199 -11.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1070 -10.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8299 -10.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2970 -11.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4927 -11.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7427 -10.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3842 -10.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5528 -10.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2155 -11.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5741 -11.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1284 -11.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6613 -10.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8513 -11.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 59 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 13 40 1 0 0 0 0 16 39 1 0 0 0 0 19 44 2 0 0 0 0 20 51 2 0 0 0 0 21 59 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 43 1 0 0 0 0 25 38 1 0 0 0 0 25 43 2 0 0 0 0 26 38 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 51 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 39 44 1 0 0 0 0 45 46 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 53 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 2 0 0 0 0 58 59 1 0 0 0 0 M END > HMDB03948 > (2E)-Decenoyl-CoA > SMP00051; SMP00054 $$$$ Cysteinylglycine.mol ChemDraw06090516212D 11 10 0 0 0 0 0 0 0 0999 V2000 1.4289 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 8 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 6 11 2 0 2 6 1 0 M END > HMDB00078 > Cysteinylglycine > SMP00015 $$$$ ACD/Labs01190913292D 10 9 0 0 0 0 0 0 0 0 1 V2000 22.6051 -9.6576 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.3197 -10.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7472 -9.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1926 -10.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0176 -8.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4617 -8.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1762 -10.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1762 -9.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8907 -9.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4617 -9.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > HMDB02757 > Cysteic acid > SMP00021 $$$$ ACD/Labs11240815002D 23 22 0 0 1 0 0 0 0 0 1 V2000 20.8365 -11.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8365 -16.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5509 -15.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8365 -10.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5509 -10.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2654 -10.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9799 -10.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1219 -14.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6944 -10.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1219 -15.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4075 -14.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9785 -13.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9785 -11.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4089 -10.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8365 -15.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6930 -14.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9785 -14.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2640 -12.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2640 -11.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1219 -10.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9785 -10.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4075 -10.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6930 -10.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > HMDB03876 > 15(S)-HETE > SMP00075 $$$$ 1132 Marvin 09040716292D 45 46 0 0 1 0 999 V2000 1.9050 -0.5710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 2.2713 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 3.1781 3.6925 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 3.3643 1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 3.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 2.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 1.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 4.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 4.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 3.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -1.8406 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7465 -4.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -3.0781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -4.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 -1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 0.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 -3.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 -2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -3.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 -4.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -2.5768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -3.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -0.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 0.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 -1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 1.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 0.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -2.0971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -1.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -1.7687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 -2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -4.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -4.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9197 -4.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -4.5714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -3.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 2.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 3.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 4.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 20 1 0 0 0 0 6 43 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 23 2 0 0 0 0 12 25 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M CHG 1 11 1 M END > HMDB01372 > Thiamine pyrophosphate > SMP00032; SMP00076; SMP00136 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 2 31 33 0 1 0 999 V2000 7.4091 -11.6324 0.0000 N 0 0 3 0 0 0 0 0 0 8.0332 -12.0669 0.0000 C 0 0 0 0 0 0 0 0 0 6.6504 -11.8773 0.0000 C 0 0 2 0 0 0 0 0 0 7.6918 -10.8083 0.0000 C 0 0 0 0 0 0 0 0 0 8.7608 -11.5324 0.0000 C 0 0 0 0 0 0 0 0 0 8.1159 -12.9049 0.0000 N 0 0 0 0 0 0 0 0 0 5.9780 -11.3738 0.0000 O 0 0 0 0 0 0 0 0 0 6.3953 -12.6152 0.0000 C 0 0 1 0 0 0 0 0 0 8.5470 -10.8117 0.0000 N 0 0 0 0 0 0 0 0 0 9.5022 -11.8566 0.0000 C 0 0 0 0 0 0 0 0 0 8.8953 -13.2531 0.0000 C 0 0 0 0 0 0 0 0 0 5.3228 -11.8428 0.0000 C 0 0 1 0 0 0 0 0 0 5.5780 -12.6152 0.0000 C 0 0 1 0 0 0 0 0 0 6.8711 -13.2876 0.0000 O 0 0 0 0 0 0 0 0 0 9.5987 -12.7324 0.0000 N 0 0 0 0 0 0 0 0 0 10.1573 -11.3704 0.0000 N 0 0 0 0 0 0 0 0 0 4.5435 -11.5911 0.0000 C 0 0 0 0 0 0 0 0 0 5.3159 -13.3945 0.0000 O 0 0 0 0 0 0 0 0 0 3.9332 -12.1428 0.0000 O 0 0 0 0 0 0 0 0 0 3.1056 -12.1428 0.0000 P 0 0 3 0 0 0 0 0 0 2.2815 -12.1428 0.0000 O 0 0 0 0 0 0 0 0 0 3.1022 -12.9669 0.0000 O 0 0 0 0 0 0 0 0 0 3.1022 -11.3186 0.0000 O 0 0 0 0 0 0 0 0 0 1.4573 -12.1393 0.0000 P 0 0 3 0 0 0 0 0 0 0.6332 -12.1393 0.0000 O 0 0 0 0 0 0 0 0 0 1.4539 -12.9635 0.0000 O 0 0 0 0 0 0 0 0 0 1.4539 -11.3117 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1944 -12.1359 0.0000 P 0 0 3 0 0 0 0 0 0 -0.1978 -12.9600 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0185 -12.1290 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1978 -11.3083 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB00538 > Adenosine triphosphate > SMP00009; SMP00019; SMP00033; SMP00039; SMP00040; SMP00050; SMP00057; SMP00059; SMP00079; SMP00083; SMP00084; SMP00087; SMP00089; SMP00092; SMP00095; SMP00096; SMP00099; SMP00106; SMP00107; SMP00111; SMP00112; SMP00116; SMP00117; SMP00119; SMP00128; SMP00131; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00260; SMP00261; SMP00262; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00309; SMP00310; SMP00311; SMP00312; SMP00320; SMP00321; SMP00322; SMP00323; SMP00324; SMP00325; SMP00326; SMP00327; SMP00328; SMP00329; SMP00330; SMP00331; SMP00332; SMP00333; SMP00335; SMP00338; SMP00343; SMP00354; SMP00355; SMP00359; SMP00366; SMP00367; SMP00368; SMP00375; SMP00376; SMP00377; SMP00378; SMP00379; SMP00380; SMP00381; SMP00382 $$$$ ACD/Labs01230916472D 21 21 0 0 0 0 0 0 0 0 1 V2000 15.9352 -10.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9352 -11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0871 -12.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0871 -13.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9352 -14.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7834 -13.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7834 -12.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7521 -14.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4171 -13.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2389 -11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3907 -12.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5425 -11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6943 -12.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8461 -11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 -12.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1498 -11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1498 -10.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3016 -12.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4534 -11.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6052 -12.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5425 -10.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > HMDB11618 > All-trans-13,14-dihydroretinol > SMP00074 $$$$ Squalene.mol ChemDraw06080509112D 25 24 0 0 0 0 0 0 0 0999 V2000 4.9460 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3421 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4855 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 1 23 1 0 0 0 M END > HMDB00277 > Sphingosine 1-phosphate > SMP00034 $$$$ MCPA-CoA.mol ChemDraw08020611072D 55 57 0 0 0 0 0 0 0 0999 V2000 5.5816 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 0.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 0.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -0.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 0.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0105 1.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -1.1121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -1.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 0.1253 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -2.6812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -2.4331 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 3 7 1 0 6 8 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 16 18 1 0 7 11 1 0 21 22 2 0 21 23 1 0 25 26 2 0 25 27 1 0 29 30 1 0 30 31 1 0 28 29 1 0 30 32 1 0 30 33 1 0 31 34 1 1 35 36 1 0 35 37 2 0 38 39 1 0 40 41 1 0 40 42 2 0 43 44 1 0 46 47 2 0 45 46 1 0 44 45 1 0 41 43 1 0 39 40 1 0 36 38 1 0 31 35 1 0 25 28 1 0 24 25 1 0 21 24 1 0 20 21 1 0 19 20 1 0 4 19 1 0 2 5 1 0 48 49 1 0 48 50 1 0 48 51 2 0 2 48 1 0 1 46 1 0 1 52 1 0 1 53 1 1 52 54 1 0 52 55 2 0 M END > HMDB02255 > R-Methylmalonyl-CoA > SMP00016 $$$$ ACD/Labs11210811542D 5 4 0 0 0 0 0 0 0 0 1 V2000 17.8178 -7.7280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2468 -6.9029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5324 -6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1033 -6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8178 -6.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 M END > HMDB02134 > Aminoacetone > SMP00004 $$$$ 25 26 0 0 0 0 0 0 0 0999 V2000 11.0511 -11.3812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7347 -10.9599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0454 -12.7739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7533 -10.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7230 -9.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9271 -12.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7521 -13.2069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2507 -13.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0279 -8.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 -14.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4444 -12.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2624 -8.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6380 -13.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8318 -12.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6380 -14.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0254 -13.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2366 -12.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4128 -13.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6240 -12.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2733 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4912 -6.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4867 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6969 -3.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9156 -4.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6924 -2.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 6 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 1 0 0 4 9 1 0 0 0 7 10 1 6 0 0 8 11 2 0 0 0 9 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 6 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 12 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M END > HMDB01335 > Prostaglandin I2 > SMP00075; SMP00077; SMP00083; SMP00084; SMP00085; SMP00086; SMP00087; SMP00093; SMP00094; SMP00096; SMP00098; SMP00101; SMP00102; SMP00104; SMP00106; SMP00109; SMP00113; SMP00114; SMP00116; SMP00120; SMP00289; SMP00354 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1076 18 17 0 1 0 999 V2000 1.1379 -0.0379 0.0000 P 0 0 3 0 0 0 0 0 0 0.3310 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 1.9310 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 1.1345 -0.8483 0.0000 O 0 0 0 0 0 0 0 0 0 1.1379 0.7759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3517 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 2.7414 -0.0379 0.0000 P 0 0 3 0 0 0 0 0 0 -1.0759 0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 3.5552 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 2.7379 -0.8483 0.0000 O 0 0 0 0 0 0 0 0 0 2.7414 0.7759 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7517 0.4828 0.0000 C 0 0 1 0 0 0 0 0 0 -2.4552 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7517 1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6966 1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4552 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1586 -1.1379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7483 -1.1379 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 6 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 M END > HMDB01090 > 5-Diphosphomevalonic acid > SMP00023 $$$$ ACD/Labs03190816352D 25 25 0 0 1 0 0 0 0 0 1 V2000 14.3858 -29.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6629 -30.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5012 -31.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7422 -31.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6709 -29.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9092 -28.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1599 -32.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6998 -29.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9378 -29.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8547 -31.9398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0349 -31.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9667 -28.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7576 -27.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7865 -26.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5775 -25.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6064 -24.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8444 -24.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3973 -23.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1474 -32.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0797 -33.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3275 -31.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4400 -32.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6201 -31.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7326 -32.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9128 -31.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 6 0 0 0 3 7 2 0 0 0 0 5 8 1 6 0 0 0 8 9 1 0 0 0 0 4 10 1 1 0 0 0 10 11 2 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > HMDB01403 > Prostaglandin D2 > SMP00075; SMP00077; SMP00083; SMP00084; SMP00085; SMP00086; SMP00087; SMP00093; SMP00094; SMP00096; SMP00098; SMP00101; SMP00102; SMP00104; SMP00106; SMP00109; SMP00113; SMP00114; SMP00116; SMP00120; SMP00289; SMP00343 $$$$ Untitled Document-3 ChemDraw05140714212D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.3492 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -1.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.1385 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 -0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 -0.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -1.8530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 1.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.5115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 2 0 2 19 1 6 19 20 1 0 20 21 2 0 20 22 1 0 20 23 2 0 5 24 1 1 12 25 1 1 9 26 1 1 4 27 1 6 11 28 1 6 10 29 1 6 M END > HMDB02759 > Androsterone sulfate > SMP00068 $$$$ ACD/Labs03190812542D 13 14 0 0 0 0 0 0 0 0 1 V2000 15.7090 -30.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7090 -31.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8609 -32.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0127 -31.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0127 -30.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8609 -29.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2776 -32.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0593 -31.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2776 -30.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6886 -33.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9895 -33.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8794 -32.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4005 -35.0766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > HMDB01190 > Indoleacetaldehyde > SMP00063 $$$$ ACD/Labs09100812592D 68 68 0 0 1 0 0 0 0 0 1 V2000 56.4918 -9.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8966 -7.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.3892 -8.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4575 -7.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.9896 -9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5167 -8.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6490 -9.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.6365 -8.1337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.7530 -9.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.7032 -8.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.0301 -6.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.5268 -6.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.8714 -8.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4886 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1058 -8.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2541 -9.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.7232 -9.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9506 -8.4831 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 52.2764 -9.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.9560 -7.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.3223 -10.8005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7578 -10.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 65.2076 -10.7502 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 65.2076 -12.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.7346 -9.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.7678 -10.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.2050 -7.4268 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 66.1988 -6.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.5586 -8.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.7083 -8.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.1238 -5.5614 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 63.0996 -4.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.5474 -6.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.6745 -6.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2944 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4462 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5980 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7498 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9016 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0534 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2052 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3570 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5088 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6606 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8124 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9642 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1160 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2678 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4196 -9.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5714 -8.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.5714 -7.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8935 -10.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0453 -11.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1971 -10.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3489 -11.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5007 -10.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6525 -11.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8043 -10.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9561 -11.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1079 -10.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2597 -11.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.4115 -10.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5633 -11.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7151 -10.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8669 -11.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0187 -10.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1705 -11.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1705 -12.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 1 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 7 1 0 0 0 0 14 21 1 6 0 0 0 14 22 1 1 0 0 0 23 9 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 10 27 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 11 31 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 17 1 0 0 0 0 50 51 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 21 1 0 0 0 0 67 68 2 0 0 0 0 M END > HMDB10147 > PIP3(16:0/16:0) > SMP00320; SMP00321; SMP00391 $$$$ ACD/Labs11190814002D 23 23 0 0 0 0 0 0 0 0 1 V2000 29.3241 -18.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7797 -5.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4759 -5.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8687 -16.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8687 -17.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0204 -18.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0204 -15.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1724 -17.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1724 -16.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5385 -16.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2035 -15.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0204 -14.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3241 -15.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1724 -13.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1724 -12.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0204 -11.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3241 -11.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3241 -10.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4759 -9.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4759 -8.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3241 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6278 -7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6278 -6.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > HMDB06254 > 4-Hydroxyretinoic acid > SMP00074 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 909 7 6 0 0 0 999 V2000 -0.0931 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0.5552 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7414 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0931 0.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0.5552 -0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 1.2069 0.1621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3931 0.1621 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 M END > HMDB01368 > 3-Mercaptopyruvic acid > SMP00013 $$$$ Marvin 03070813052D 11 11 0 0 0 0 999 V2000 0.7716 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 0.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.7387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9302 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -0.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 -1.2603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 8 1 0 0 0 0 11 1 2 0 0 0 0 M END > HMDB01014 > 4-Imidazolone-5-propionic acid > SMP00044 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1184 55 60 0 1 0 999 V2000 -5.7241 0.6552 0.0000 N 0 0 3 0 0 0 0 0 0 -5.0069 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3035 -0.4517 0.0000 C 0 0 2 0 0 0 0 0 0 -6.1345 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0000 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4034 0.4828 0.0000 N 0 0 0 0 0 0 0 0 0 -4.6966 -0.0448 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1000 -1.1517 0.0000 C 0 0 1 0 0 0 0 0 0 -5.7000 1.8172 0.0000 N 0 0 0 0 0 0 0 0 0 -4.3759 1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7621 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1310 -0.4966 0.0000 C 0 0 1 0 0 0 0 0 0 -4.3759 -1.1724 0.0000 C 0 0 1 0 0 0 0 0 0 -5.6379 -1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7483 1.5621 0.0000 N 0 0 0 0 0 0 0 0 0 -4.3897 2.7345 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3483 0.5897 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4310 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9241 -1.8379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9138 -0.8069 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1897 -0.8034 0.0000 P 0 0 3 0 0 0 0 0 0 -1.4345 -0.8034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1897 -0.0793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2172 -1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7103 -0.8034 0.0000 P 0 0 3 0 0 0 0 0 0 0.0138 -0.8034 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7103 -0.0793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7103 -1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0.7414 -0.8034 0.0000 P 0 0 3 0 0 0 0 0 0 1.4655 -0.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0.7414 -0.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0.7414 -1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 2.1897 -0.8034 0.0000 P 0 0 3 0 0 0 0 0 0 2.9172 -0.8069 0.0000 O 0 0 0 0 0 0 0 0 0 2.1897 -0.0793 0.0000 O 0 0 0 0 0 0 0 0 0 2.1897 -1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 3.4379 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 4.1345 -0.4966 0.0000 C 0 0 1 0 0 0 0 0 0 4.7034 -0.0448 0.0000 O 0 0 0 0 0 0 0 0 0 4.3828 -1.1724 0.0000 C 0 0 2 0 0 0 0 0 0 5.3069 -0.4517 0.0000 C 0 0 2 0 0 0 0 0 0 5.1448 -1.1793 0.0000 C 0 0 2 0 0 0 0 0 0 3.9310 -1.8379 0.0000 O 0 0 0 0 0 0 0 0 0 5.7310 0.6552 0.0000 N 0 0 3 0 0 0 0 0 0 5.5552 -1.9655 0.0000 O 0 0 0 0 0 0 0 0 0 5.0345 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 6.1414 1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 5.0207 1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 4.4069 0.4828 0.0000 N 0 0 0 0 0 0 0 0 0 5.7069 1.8172 0.0000 N 0 0 0 0 0 0 0 0 0 4.3828 1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 3.7655 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 3.7552 1.5621 0.0000 N 0 0 0 0 0 0 0 0 0 4.3931 2.6759 0.0000 O 0 0 0 0 0 0 0 0 0 3.1483 0.4517 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 6 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 1 0 0 10 15 1 0 0 0 10 16 2 0 0 0 11 17 1 0 0 0 12 18 1 6 0 0 13 19 1 1 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 2 0 0 0 34 37 1 0 0 0 38 37 1 1 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 40 43 1 6 0 0 41 44 1 1 0 0 42 45 1 6 0 0 44 46 1 0 0 0 44 47 1 0 0 0 46 48 2 0 0 0 46 49 1 0 0 0 47 50 2 0 0 0 48 51 1 0 0 0 49 52 2 0 0 0 51 53 1 0 0 0 51 54 2 0 0 0 52 55 1 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 41 42 1 0 0 0 48 50 1 0 0 0 52 53 1 0 0 0 M END > HMDB01340 > Diguanosine tetraphosphate > SMP00050 $$$$ ACD/Labs03200816342D 26 28 0 0 1 0 0 0 0 0 1 V2000 24.1205 -20.4336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0605 -21.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3453 -21.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6902 -19.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7502 -18.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4654 -19.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8756 -19.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6682 -17.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3547 -17.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0603 -19.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2677 -21.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5812 -21.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1856 -20.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2456 -19.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4993 -19.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3358 -20.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6495 -20.7047 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.4860 -21.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7997 -21.5313 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 37.2770 -20.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6362 -22.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1268 -19.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8131 -19.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9633 -20.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1844 -22.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5254 -18.2082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 7 10 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 13 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 2 0 0 0 0 12 25 1 1 0 0 0 6 26 1 0 0 0 0 M END > HMDB01508 > dADP > SMP00050 $$$$ ISISHOST03240423132D 1 1.00000 0.00000 5093 23 24 0 1 0 999 V2000 -0.3448 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0.3034 0.3517 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3414 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9897 0.3552 0.0000 N 0 0 0 0 0 0 0 0 0 0.9552 0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0.6759 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0.3103 1.8517 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9897 1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6414 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0.9586 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 1.5966 0.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0.3069 -0.9379 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6414 1.4793 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0000 2.6034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2897 0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 1.6000 1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0.6793 -1.5828 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4448 -0.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3103 -2.2310 0.0000 C 0 0 1 0 0 0 0 0 0 1.4310 -1.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0.6862 -2.8759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4414 -2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0.3069 -3.5207 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 5 11 1 0 0 0 6 12 1 0 0 0 8 13 1 0 0 0 8 14 2 0 0 0 9 15 2 0 0 0 10 16 1 0 0 0 12 17 1 0 0 0 12 18 1 1 0 0 17 19 1 0 0 0 17 20 1 6 0 0 19 21 1 0 0 0 19 22 1 1 0 0 21 23 1 0 0 0 7 10 1 0 0 0 9 13 1 0 0 0 M END > HMDB04256 > 7-Hydroxy-6-methyl-8-ribityl lumazine > SMP00070 $$$$ ACD/Labs09080810032D 41 40 0 0 1 0 0 0 0 0 1 V2000 36.5691 -7.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4808 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3924 -7.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6575 -7.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 -7.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6315 -9.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4283 -9.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8752 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0270 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1788 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3306 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4824 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6342 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7860 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9378 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0896 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2414 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3932 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5450 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6968 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8486 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0004 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1522 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1522 -5.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2027 -9.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3545 -9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5063 -9.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6581 -9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8099 -9.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9617 -9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1135 -9.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2653 -9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4171 -9.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5689 -9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7207 -9.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8725 -9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0243 -9.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1761 -9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3279 -9.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4797 -9.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4797 -11.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 2 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 5 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 6 1 0 0 0 0 40 41 2 0 0 0 0 M END > HMDB07098 > DG(16:0/16:0/0:0) > SMP00025; SMP00039; SMP00391 $$$$ ACD/Labs03190816002D 13 12 0 0 1 0 0 0 0 0 1 V2000 18.3300 -30.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4817 -29.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6296 -30.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7774 -29.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9252 -30.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4817 -28.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3300 -31.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1822 -29.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6296 -31.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0730 -29.8807 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.0730 -28.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2208 -30.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2208 -29.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 6 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 3 9 1 1 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > HMDB01321 > D-Erythrose 4-phosphate > SMP00031 $$$$ HMDB03955.mol ChemDraw05160713502D 25 28 0 0 0 0 0 0 0 0999 V2000 -2.0637 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 2 18 2 0 17 19 2 0 5 20 1 1 9 21 1 1 12 22 1 1 10 23 1 6 11 24 1 6 20 25 1 0 M END > HMDB03955 > 19-Hydroxyandrost-4-ene-3,17-dione > SMP00068 $$$$ ACD/Labs01200912072D 27 29 0 0 1 0 0 0 0 0 2 V2000 10.6663 -6.7101 0.0000 S 0 3 0 0 0 0 0 0 0 0 0 0 9.2435 -7.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2072 -5.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1496 -7.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1774 -5.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5940 -7.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2022 -8.7199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2022 -10.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -8.5587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6712 -5.2588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -9.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -11.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 -6.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4607 -6.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 -7.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4584 -7.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9132 -6.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3347 -6.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 -8.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6836 -9.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0877 -6.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7511 -7.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 -9.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7560 -6.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -10.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5092 -6.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -8.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 14 3 1 6 0 0 0 15 4 1 6 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 16 7 1 1 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 20 2 0 0 0 0 8 23 1 0 0 0 0 9 19 2 0 0 0 0 9 27 1 0 0 0 0 24 10 1 1 0 0 0 11 25 1 0 0 0 0 11 27 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 1 1 1 M END > HMDB01185 > S-Adenosylmethionine > SMP00033; SMP00123; SMP00214 $$$$ Untitled Document-7 ChemDraw05140716382D 25 28 0 0 0 0 0 0 0 0999 V2000 -2.0637 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 1.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.9635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 2 18 2 0 5 19 1 1 9 20 1 1 12 21 1 1 17 22 1 1 4 23 1 6 10 24 1 6 11 25 1 6 M END > HMDB02961 > Dihydrotestosterone > SMP00068 $$$$ ACD/Labs03310811532D 16 16 0 0 1 0 0 0 0 0 1 V2000 14.1128 -14.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1011 -13.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3661 -14.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4420 -13.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5180 -14.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6267 -14.8362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4080 -13.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7089 -13.5915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5989 -12.6031 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5872 -13.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6105 -11.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4888 -11.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1070 -15.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8888 -16.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7770 -15.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9953 -16.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 6 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 6 0 0 0 M END > HMDB01076 > Fructose 1-phosphate > SMP00064 $$$$ ACD/Labs11210818472D 28 27 0 0 1 0 0 0 0 0 2 V2000 14.5146 -12.7773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2290 -11.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5146 -15.2524 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.8001 -14.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6580 -13.1898 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.9435 -12.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2290 -13.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2455 -13.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0705 -12.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3725 -13.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 -11.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2276 -11.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 -11.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9421 -11.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0842 -11.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6566 -11.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 -11.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2290 -14.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3711 -11.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 -11.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0855 -11.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 -11.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8001 -11.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5146 -11.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 -11.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5146 -14.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 -11.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 -11.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 1 24 1 0 0 0 0 2 24 2 0 0 0 0 3 26 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > HMDB00222 > L-Palmitoylcarnitine > SMP00051 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 217 22 21 0 0 0 999 V2000 -1.0310 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3448 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6276 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0.2517 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2207 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0.8483 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9103 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 1.5345 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5000 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 2.1310 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1000 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 2.7241 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6966 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 3.4138 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2897 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 4.0103 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8862 -0.2345 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2897 0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 4.6034 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 5.2000 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 5.7931 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 6.3897 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > HMDB01043 > Arachidonic acid > SMP00018; SMP00075; SMP00077; SMP00083; SMP00084; SMP00085; SMP00086; SMP00087; SMP00093; SMP00094; SMP00096; SMP00098; SMP00101; SMP00102; SMP00104; SMP00106; SMP00109; SMP00113; SMP00114; SMP00116; SMP00120; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00289 $$$$ ACD/Labs0523071528 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 10 9 0 0 0 M V30 BEGIN ATOM M V30 1 C 16.1872 -11.317 0 0 M V30 2 C 17.339 -11.982 0 0 M V30 3 O 17.339 -13.312 0 0 M V30 4 P 16.9883 -14.3776 0 0 M V30 5 O 16.0929 -15.5393 0 0 M V30 6 O 17.9418 -14.8885 0 0 M V30 7 O 15.9067 -13.7225 0 0 M V30 8 C 18.4908 -11.3171 0 0 M V30 9 O 18.4908 -9.9871 0 0 M V30 10 O 19.6427 -11.9822 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 2 1 M V30 2 1 2 3 M V30 3 2 5 4 M V30 4 1 6 4 M V30 5 1 7 4 M V30 6 1 3 4 M V30 7 2 9 8 M V30 8 1 10 8 M V30 9 1 2 8 M V30 END BOND M V30 END CTAB M END > HMDB00263 > Phosphoenolpyruvic acid > SMP00040; SMP00060; SMP00128; SMP00196 $$$$ Glycerol.mol ChemDraw06100516052D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0312 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > HMDB00131 > Glycerol > SMP00039; SMP00043; SMP00187 $$$$ ACD/Labs06010711432D 10 10 0 0 1 0 0 0 0 0 1 V2000 20.8685 -4.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4217 -7.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3155 -7.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2097 -4.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2509 -3.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2035 -6.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7925 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5337 -6.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9448 -5.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5276 -4.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 6 2 1 6 0 0 0 8 3 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 1 0 0 0 8 9 1 0 0 0 0 M END > HMDB00283 > D-Ribose > SMP00031 $$$$ Nicotinamide ribotide.mol ChemDraw06130516352D 22 23 0 0 0 0 0 0 0 0999 V2000 1.6154 0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0366 0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -0.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -0.0870 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0342 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 -1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -1.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 -2.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 -0.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 -1.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 -1.6988 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 -2.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -1.6988 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2978 -0.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 2.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 2.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 2.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 12 14 1 1 14 15 1 0 7 13 1 0 16 17 2 0 16 18 1 0 16 19 1 0 15 16 1 0 7 6 1 1 20 21 2 0 20 22 1 0 2 20 1 0 M CHG 2 6 1 18 -1 M END > HMDB00229 > Nicotinamide ribotide > SMP00048 $$$$ ACD/Labs11220813542D 7 6 0 0 0 0 0 0 0 0 1 V2000 9.5122 -10.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3701 -10.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6557 -12.1081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2267 -11.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9412 -10.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2267 -12.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6557 -11.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > HMDB00357 > 3-Hydroxybutyric acid > SMP00136 $$$$ Estradiol .mol ChemDraw06100516052D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.0637 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 1 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 10 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 9 19 1 0 19 20 1 0 4 20 1 0 6 20 2 0 19 21 1 6 9 22 1 1 10 23 1 6 M END > HMDB00151 > Estradiol > SMP00068 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1549 14 15 0 1 0 999 V2000 -0.0966 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1000 -0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0.6931 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8103 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0.6862 -0.6690 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8103 -0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 1.1724 -0.0034 0.0000 C 0 0 2 0 0 0 0 0 0 -1.5310 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5310 -0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2517 0.8310 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2517 -0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 2.4138 -0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 2.4207 0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 6 9 1 0 0 0 7 10 1 1 0 0 8 11 2 0 0 0 9 12 2 0 0 0 10 13 1 0 0 0 10 14 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 M END > HMDB01430 > L-Dopachrome > SMP00006 $$$$ ACD/Labs11210817572D 13 13 0 0 1 0 0 0 0 0 1 V2000 15.0273 -10.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0273 -13.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4562 -12.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5983 -12.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5983 -10.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4562 -9.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1708 -11.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0273 -12.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7418 -11.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3128 -11.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7418 -11.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3128 -11.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4562 -10.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 8 2 1 6 0 0 0 9 3 1 1 0 0 0 10 4 1 1 0 0 0 12 5 1 1 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 6 0 0 0 M END > HMDB00127 > D-Glucuronic acid > SMP00011; SMP00058 $$$$ ACD/Labs02170910012D 48 52 0 0 1 0 0 0 0 0 2 V2000 24.0952 -21.5247 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.4550 -14.5818 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1701 -14.2886 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.6752 -17.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5221 -13.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0076 -20.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2770 -19.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5128 -15.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2189 -16.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3353 -17.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9432 -14.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3974 -13.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1276 -20.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0629 -22.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1829 -22.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6489 -15.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6573 -13.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2612 -13.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6831 -15.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1617 -10.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6495 -18.0947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1571 -14.1451 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 28.7108 -18.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1000 -15.7068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3417 -15.1763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 -16.8524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9323 -9.7037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6258 -19.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3707 -18.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4320 -18.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4012 -17.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3521 -15.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0264 -15.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6583 -14.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5135 -14.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3434 -16.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8854 -13.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4063 -17.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4557 -19.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6803 -17.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4921 -12.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8752 -14.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5448 -11.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6480 -16.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -13.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2627 -12.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0677 -14.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8796 -10.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 1 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 6 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 28 6 1 6 0 0 0 29 7 1 6 0 0 0 8 36 1 0 0 0 0 32 9 1 1 0 0 0 33 10 1 1 0 0 0 11 37 1 0 0 0 0 20 48 2 0 0 0 0 30 21 1 1 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 35 22 1 6 0 0 0 22 41 1 0 0 0 0 22 42 2 0 0 0 0 23 39 2 0 0 0 0 23 40 1 0 0 0 0 24 38 2 0 0 0 0 24 47 1 0 0 0 0 25 44 1 0 0 0 0 25 47 2 0 0 0 0 26 44 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 1 1 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 37 1 6 0 0 0 38 40 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 45 46 2 0 0 0 0 M CHG 1 22 1 M END > HMDB00217 > NADP > SMP00015; SMP00039; SMP00048; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00127; SMP00131 $$$$ ACD/Labs01200912582D 53 58 0 0 1 0 0 0 0 0 1 V2000 11.0229 -8.9097 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7373 -10.1472 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.5077 -6.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4677 -7.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -8.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3084 -8.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4518 -13.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7373 -9.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8808 -12.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7373 -10.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7373 -12.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4354 -8.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -9.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9123 -10.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3232 -17.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5623 -10.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7931 -14.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3651 -5.5140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8808 -14.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 -4.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8946 -5.8280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8808 -16.3348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3327 -14.6561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 -4.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0802 -15.9394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 -3.3661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -6.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8402 -7.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7007 -6.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5939 -7.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3084 -7.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5628 -5.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7758 -4.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4780 -4.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1663 -13.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8808 -13.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1663 -12.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1663 -15.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4518 -12.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5952 -15.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1663 -15.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5952 -15.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7249 -4.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4518 -11.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4288 -14.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4288 -16.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6813 -15.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6813 -15.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 -5.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3327 -16.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0802 -15.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9684 -14.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9684 -16.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 27 4 1 1 0 0 0 28 5 1 1 0 0 0 6 31 1 0 0 0 0 35 7 1 6 0 0 0 37 9 1 1 0 0 0 10 44 1 0 0 0 0 39 11 1 6 0 0 0 15 50 2 0 0 0 0 17 51 2 0 0 0 0 29 18 1 6 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 36 1 0 0 0 0 19 38 1 0 0 0 0 19 40 1 0 0 0 0 20 33 2 0 0 0 0 20 34 1 0 0 0 0 21 32 1 0 0 0 0 21 49 2 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 40 1 0 0 0 0 23 51 1 0 0 0 0 24 43 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 0 0 0 32 34 2 0 0 0 0 34 43 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 39 1 0 0 0 0 38 41 2 0 0 0 0 38 45 1 0 0 0 0 39 44 1 0 0 0 0 40 42 2 0 0 0 0 41 46 1 0 0 0 0 42 50 1 0 0 0 0 45 47 2 0 0 0 0 46 48 2 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 M END > HMDB01197 > FADH > SMP00057; SMP00124 $$$$ ACD/Labs01190913422D 55 57 0 0 1 0 0 0 0 0 1 V2000 18.9066 -12.0874 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 26.0749 -18.0083 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1352 -18.9663 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.8167 -19.6613 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.8816 -18.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2682 -17.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3887 -19.7514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9015 -20.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2478 -17.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3501 -19.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6373 -19.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7318 -18.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8482 -17.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8984 -22.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9629 -21.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9020 -18.8150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9202 -18.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9960 -19.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5469 -12.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7008 -15.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5803 -13.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3410 -15.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2205 -13.8305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6953 -25.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1904 -22.8285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1904 -24.1563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9809 -23.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6953 -22.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2080 -16.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4013 -16.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1602 -12.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0146 -17.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9669 -13.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0874 -14.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7861 -10.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0396 -10.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9794 -9.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1954 -19.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8463 -11.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2808 -14.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0351 -17.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3809 -16.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7258 -9.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4467 -22.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4490 -20.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2318 -21.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2332 -20.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1000 -11.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1477 -15.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0272 -14.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6953 -24.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4098 -23.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4098 -23.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6719 -23.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9809 -23.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 48 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 2 0 0 0 0 6 32 1 0 0 0 0 7 38 1 0 0 0 0 47 8 1 1 0 0 0 13 30 1 0 0 0 0 46 14 1 1 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 19 48 2 0 0 0 0 20 49 2 0 0 0 0 21 50 2 0 0 0 0 22 34 1 0 0 0 0 22 49 1 0 0 0 0 23 33 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 44 25 1 6 0 0 0 25 52 1 0 0 0 0 25 54 1 0 0 0 0 26 53 1 0 0 0 0 26 54 2 0 0 0 0 27 51 1 0 0 0 0 27 55 2 0 0 0 0 28 52 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 37 43 1 0 0 0 0 45 38 1 6 0 0 0 39 48 1 0 0 0 0 40 50 1 0 0 0 0 44 46 1 0 0 0 0 45 47 1 0 0 0 0 46 47 1 0 0 0 0 51 53 2 0 0 0 0 52 53 1 0 0 0 0 M END > HMDB02845 > Hexanoyl-CoA > SMP00051; SMP00054; SMP00235 $$$$ ACD/Labs08050810512D 16 16 0 0 1 0 0 0 0 0 1 V2000 22.7379 -4.5646 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.5859 -5.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0729 -3.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8896 -3.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9786 -6.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9786 -9.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5859 -9.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2824 -10.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2824 -6.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4029 -5.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5859 -6.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1305 -7.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4342 -7.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1305 -8.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4342 -8.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2824 -9.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 12 5 1 6 0 0 0 14 6 1 1 0 0 0 15 7 1 1 0 0 0 16 8 1 6 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 13 11 1 6 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > HMDB03498 > Beta-D-Glucose 6-phosphate > SMP00031; SMP00040; SMP00128 $$$$ ACD/Labs11250810132D 63 65 0 0 1 0 0 0 0 0 1 V2000 27.3431 -12.8285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.0659 -12.4972 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.6403 -13.5199 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.0616 -13.3731 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.5491 -14.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5128 -13.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4553 -14.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9719 -14.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6190 -11.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4537 -11.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3085 -13.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6780 -13.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8148 -13.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1240 -14.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1565 -12.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0741 -14.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3985 -12.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7247 -14.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5727 -12.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4155 -12.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1811 -13.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5078 -16.0135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5078 -17.3413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0126 -15.8523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2981 -17.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0126 -18.3274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4107 -13.7530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2534 -13.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7663 -13.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2803 -14.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5505 -14.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7640 -15.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2188 -13.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7271 -16.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9892 -16.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7271 -17.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2361 -13.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0126 -17.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9892 -13.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4830 -13.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2981 -16.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5730 -12.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8992 -14.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6575 -13.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7818 -12.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0287 -12.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4501 -12.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3604 -12.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2032 -12.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6073 -12.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8715 -11.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 -12.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0789 -13.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6246 -12.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1859 -12.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8320 -13.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2928 -11.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5176 -13.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5003 -13.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7645 -12.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9217 -12.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6748 -13.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0962 -13.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 13 40 1 0 0 0 0 16 39 1 0 0 0 0 19 44 2 0 0 0 0 20 59 2 0 0 0 0 21 63 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 1 0 0 0 0 24 41 2 0 0 0 0 25 38 2 0 0 0 0 25 41 1 0 0 0 0 26 38 1 0 0 0 0 27 44 1 0 0 0 0 27 53 1 0 0 0 0 28 59 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 39 44 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 56 59 1 0 0 0 0 58 60 2 0 0 0 0 60 63 1 0 0 0 0 61 62 1 0 0 0 0 M END > HMDB03946 > (2E)-Tetradecenoyl-CoA > SMP00051; SMP00054 $$$$ ACD/Labs12030811052D 39 39 0 0 0 0 0 0 0 0 1 V2000 40.9433 -5.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.2471 -6.8783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9695 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5768 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8176 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4250 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1213 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3621 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5139 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7286 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2103 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2732 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6658 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0324 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1842 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8806 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9066 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0585 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7547 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3360 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1213 -5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5139 -5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7286 -5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6029 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4879 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6397 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9066 -5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3360 -5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7915 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4511 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2992 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9433 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7915 -8.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0953 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9433 -9.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1474 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2992 -5.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0953 -8.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3989 -7.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 34 1 0 0 0 0 2 39 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 16 2 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 38 2 0 0 0 0 35 38 1 0 0 0 0 M END > HMDB06817 > 2-Hexaprenyl-6-methoxyphenol > SMP00065 $$$$ ACD/Labs03310811052D 13 13 0 0 1 0 0 0 0 0 1 V2000 17.5584 -14.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7441 -12.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2356 -14.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9591 -13.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0993 -13.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3457 -15.6064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4003 -13.2655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9310 -9.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8491 -12.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1751 -10.3714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6051 -11.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1109 -12.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3901 -10.9124 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 4 2 1 1 0 0 0 2 11 1 0 0 0 0 3 6 1 6 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 1 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END > HMDB01031 > Deoxyribose 5-phosphate > SMP00031 $$$$ ACD/Labs11260814482D 1 0 0 0 0 0 0 0 0 0 1 V2000 25.6983 -15.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 M END > HMDB02111 > Water > SMP00008; SMP00009; SMP00036; SMP00040; SMP00057; SMP00059; SMP00078; SMP00079; SMP00080; SMP00081; SMP00088; SMP00089; SMP00090; SMP00091; SMP00092; SMP00095; SMP00097; SMP00099; SMP00100; SMP00103; SMP00105; SMP00107; SMP00108; SMP00110; SMP00111; SMP00112; SMP00115; SMP00117; SMP00118; SMP00119; SMP00121; SMP00122; SMP00127; SMP00128; SMP00131; SMP00132; SMP00133; SMP00134; SMP00135; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246; SMP00323; SMP00324; SMP00325; SMP00326; SMP00327; SMP00328; SMP00329; SMP00330; SMP00331; SMP00332; SMP00355; SMP00359; SMP00375 $$$$ ACD/Labs01290912342D 13 14 0 0 0 0 0 0 0 0 1 V2000 20.1951 -25.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0638 -26.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5659 -27.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5192 -27.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5192 -28.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3674 -26.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2156 -28.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7841 -28.9659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3674 -29.2199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7841 -26.8139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2156 -27.2249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3674 -25.2299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0638 -29.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 6 11 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 7 9 1 0 0 0 0 M END > HMDB01860 > Paraxanthine > SMP00028 $$$$ ACD/Labs08150612282D 56 57 0 0 1 0 0 0 0 0 1 V2000 10.4779 -14.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4779 -15.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3260 -13.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3260 -16.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1742 -14.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1742 -15.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -17.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -18.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -16.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -19.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -17.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 -18.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -20.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -19.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -16.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -17.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 -19.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 -16.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3260 -17.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2329 -14.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 -13.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 -14.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3290 -16.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3768 -14.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5364 -14.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6803 -14.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8398 -14.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9837 -14.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1433 -14.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2872 -14.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4467 -14.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5906 -14.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7501 -14.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8941 -14.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0536 -14.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1975 -14.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3570 -14.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5010 -14.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6605 -14.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8044 -14.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6646 -16.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5520 -12.7183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7116 -12.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7272 -10.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8555 -12.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0151 -12.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1590 -12.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3185 -12.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4624 -12.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6220 -12.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7659 -12.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9255 -12.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9639 -14.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0694 -12.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2289 -12.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3728 -12.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 12 11 1 0 0 0 0 10 13 1 1 0 0 0 12 14 1 1 0 0 0 11 15 1 1 0 0 0 16 15 1 0 0 0 0 8 17 1 6 0 0 0 7 18 1 1 0 0 0 6 18 1 6 0 0 0 4 19 1 1 0 0 0 1 20 1 1 0 0 0 5 21 1 1 0 0 0 22 21 1 0 0 0 0 23 2 1 6 0 0 0 24 20 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 26 41 1 1 0 0 0 25 42 1 6 0 0 0 44 43 2 0 0 0 0 42 43 1 0 0 0 0 45 43 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 40 1 0 0 0 0 54 52 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 M END > HMDB04866 > Lactosylceramide (d18:1/12:0) > SMP00034 $$$$ ISISHOST03240423172D 1 1.00000 0.00000 6391 70 72 0 1 0 999 V2000 -1.1586 1.9655 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3517 1.1552 0.0000 C 0 0 1 0 0 0 0 0 0 -1.9759 1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1586 2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4931 0.7138 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7414 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9759 2.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3897 1.7276 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5690 2.6759 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9724 0.7138 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2241 0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1207 1.1621 0.0000 C 0 0 1 0 0 0 0 0 0 -2.3897 2.6759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7931 1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2103 0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5586 1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7931 2.4379 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3897 3.1414 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7103 0.3828 0.0000 P 0 0 3 0 0 0 0 0 0 -3.1966 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6724 0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1655 0.3690 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7138 -0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9483 0.9862 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9483 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9414 1.4621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4138 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9414 -0.9552 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4552 -0.9483 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9517 -1.5103 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4103 -0.9483 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0517 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6483 -0.9483 0.0000 C 0 0 3 0 0 0 0 0 0 -2.2414 -0.7138 0.0000 C 0 0 3 0 0 0 0 0 0 -2.6414 -1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6552 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8379 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2414 -0.2414 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4310 -0.7138 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8379 -1.4138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0310 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6207 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2172 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0.1897 -0.7138 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2172 -1.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0.5931 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 1.3828 -0.9724 0.0000 S 0 0 0 0 0 0 0 0 0 1.7966 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 2.1897 -1.0103 0.0000 C 0 0 3 0 0 0 0 0 0 1.7897 -0.2552 0.0000 O 0 0 0 0 0 0 0 0 0 2.5966 -0.7793 0.0000 C 0 0 2 0 0 0 0 0 0 2.1759 -1.4759 0.0000 O 0 0 0 0 0 0 0 0 0 3.0000 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 2.5966 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 3.4103 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 3.8103 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 4.2172 -0.7793 0.0000 C 0 0 1 0 0 0 0 0 0 4.6207 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 4.2172 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 5.0276 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 5.4310 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 5.8345 -0.7793 0.0000 C 0 0 1 0 0 0 0 0 0 6.2448 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 5.8345 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 6.6483 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 7.0517 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 7.4552 -0.7793 0.0000 C 0 0 3 0 0 0 0 0 0 7.8621 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 7.4552 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 23 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 50 53 1 0 0 0 52 54 1 0 0 0 52 55 1 1 0 0 54 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 58 60 1 6 0 0 59 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 63 65 1 6 0 0 64 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 M END > HMDB01295 > 2-Hydroxyphytanoyl-CoA > SMP00030 $$$$ ACD/Labs11210813142D 16 16 0 0 1 0 0 0 0 0 1 V2000 13.1379 -9.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3333 -10.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9387 -10.3643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7606 -11.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8555 -11.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4607 -10.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5162 -10.8945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9315 -11.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3108 -11.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5297 -11.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3333 -10.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1144 -11.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7713 -10.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 -10.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7351 -10.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1949 -11.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 8 4 1 1 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 M END > HMDB00033 > Carnosine > SMP00007; SMP00044 $$$$ ACD/Labs0725061403 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 27 29 0 0 1 M V30 BEGIN ATOM M V30 1 C 15.377 -13.9176 0 0 M V30 2 N 16.5377 -14.3308 0 0 M V30 3 C 15.377 -12.688 0 0 M V30 4 N 14.2753 -14.5373 0 0 M V30 5 N 16.5574 -12.2552 0 0 M V30 6 N 13.1932 -12.688 0 0 M V30 7 C 14.2753 -12.0683 0 0 M V30 8 C 13.1932 -13.9176 0 0 M V30 9 C 17.305 -13.2881 0 0 M V30 10 O 14.2753 -10.7994 0 0 M V30 11 N 12.1014 -14.5177 0 0 M V30 12 C 14.4032 -16.7801 0 0 M V30 13 O 15.4754 -15.9932 0 0 M V30 14 C 14.8163 -18.0195 0 0 M V30 15 C 16.5377 -16.7801 0 0 M V30 16 C 16.1246 -18.0195 0 0 M V30 17 O 14.049 -19.1016 0 0 M V30 18 C 13.1539 -16.367 0 0 M V30 19 O 12.0317 -17.0462 0 0 M V30 20 O 7.5831 -18.0671 0 0 M V30 21 P 8.5434 -17.1503 0 0 M V30 22 O 9.8074 -17.5566 0 0 M V30 23 P 10.7677 -16.6399 0 0 M V30 24 O 8.2508 -15.8752 0 0 M V30 25 O 10.4751 -15.3647 0 0 M V30 26 O 8.7407 -18.4247 0 0 M V30 27 O 10.997 -17.8661 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 M V30 2 2 3 1 M V30 3 1 4 1 M V30 4 1 9 2 M V30 5 1 15 2 CFG=1 M V30 6 1 5 3 M V30 7 1 7 3 M V30 8 2 8 4 M V30 9 2 9 5 M V30 10 1 8 6 M V30 11 1 7 6 M V30 12 2 10 7 M V30 13 1 11 8 M V30 14 1 13 12 M V30 15 1 14 12 M V30 16 1 12 18 CFG=1 M V30 17 1 15 13 M V30 18 1 16 14 M V30 19 1 14 17 CFG=3 M V30 20 1 16 15 M V30 21 1 19 18 M V30 22 1 23 19 M V30 23 1 21 20 M V30 24 1 22 21 M V30 25 2 24 21 M V30 26 1 26 21 M V30 27 1 23 22 M V30 28 2 25 23 M V30 29 1 27 23 M V30 END BOND M V30 END CTAB M END > HMDB00960 > dGDP > SMP00050 $$$$ ACD/Labs0323081611 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 6 5 0 0 1 M V30 BEGIN ATOM M V30 1 C 22.9596 -18.3997 0 0 M V30 2 C 22.2949 -19.5508 0 0 M V30 3 C 20.9657 -19.5508 0 0 M V30 4 O 20.3011 -18.3997 0 0 M V30 5 O 20.3011 -20.702 0 0 M V30 6 N 22.9596 -20.702 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 CFG=1 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 3 5 M V30 5 1 2 6 M V30 END BOND M V30 END CTAB M END > HMDB01310 > D-Alanine > SMP00192 $$$$ ACD/Labs11070814032D 29 32 0 0 1 0 0 0 0 0 1 V2000 25.9430 -14.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4913 -15.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2925 -13.1718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.3857 -17.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0807 -13.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6395 -11.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4364 -16.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5448 -15.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8586 -14.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5722 -12.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8639 -14.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9723 -13.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1372 -16.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2974 -11.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3383 -10.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2455 -15.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9464 -16.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4623 -14.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5707 -13.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7252 -11.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1890 -12.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0570 -10.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2715 -13.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1631 -14.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4882 -12.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2878 -11.1811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8380 -16.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9982 -11.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1075 -9.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24 5 1 1 0 0 0 25 6 1 1 0 0 0 7 16 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 16 1 0 0 0 0 14 25 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 17 27 1 6 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 28 2 0 0 0 0 21 23 1 0 0 0 0 22 29 2 0 0 0 0 23 24 1 0 0 0 0 16 4 1 1 0 0 0 18 3 1 1 0 0 0 23 2 1 6 0 0 0 19 1 1 6 0 0 0 M END > HMDB06755 > 3a,21-Dihydroxy-5b-pregnane-11,20-dione > SMP00130 $$$$ Deoxyguanosine.mol ChemDraw06090516292D 19 21 0 0 0 0 0 0 0 0999 V2000 2.8542 1.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -0.3905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -0.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -1.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 0.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 1.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 0.5254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 0 7 8 1 6 3 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 12 19 2 0 9 19 1 0 M END > HMDB00085 > Deoxyguanosine > SMP00050 $$$$ ACD/Labs01200922332D 17 16 0 0 1 0 0 0 0 0 1 V2000 11.2220 -9.2159 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.5075 -9.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6345 -9.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9365 -8.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 -8.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 -10.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0786 -10.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -8.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 -9.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8095 -8.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2206 -10.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3640 -9.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 -9.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0786 -9.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9351 -9.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7930 -9.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2206 -9.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 2 0 0 0 0 2 16 1 0 0 0 0 12 5 1 6 0 0 0 13 6 1 6 0 0 0 14 7 1 1 0 0 0 15 8 1 6 0 0 0 9 17 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > HMDB01316 > 6-Phosphogluconic acid > SMP00031 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 81 54 56 0 1 0 999 V2000 0.6931 3.1172 0.0000 N 0 0 3 0 0 0 0 0 0 0.4207 1.3621 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6069 3.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0.7034 3.8759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2000 1.8103 0.0000 O 0 0 0 0 0 0 0 0 0 0.1931 0.6586 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6069 3.8759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2655 2.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0.0483 4.2552 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8103 1.3724 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5724 0.6586 0.0000 C 0 0 1 0 0 0 0 0 0 0.6345 0.0517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2655 4.2483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9172 3.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5138 1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9552 0.1207 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9172 3.8759 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2690 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5379 1.1103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7552 0.1276 0.0000 P 0 0 3 0 0 0 0 0 0 -3.7345 1.0966 0.0000 P 0 0 3 0 0 0 0 0 0 -1.6965 0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4862 0.1069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7586 -0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7345 -0.4897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7448 1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4897 1.1103 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7310 -2.0207 0.0000 P 0 0 3 0 0 0 0 0 0 -2.8966 -2.0207 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7448 -2.9069 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4276 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3034 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6517 -2.0069 0.0000 C 0 0 3 0 0 0 0 0 0 -1.0035 -1.6310 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6655 -2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6655 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3552 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0035 -0.8828 0.0000 O 0 0 0 0 0 0 0 0 0 0.2966 -1.6310 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3552 -2.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0.9448 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 1.5931 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 2.2448 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 2.8931 -1.6310 0.0000 N 0 0 0 0 0 0 0 0 0 2.2448 -2.7552 0.0000 O 0 0 0 0 0 0 0 0 0 3.5414 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 4.1931 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 4.8414 -2.0069 0.0000 S 0 0 0 0 0 0 0 0 0 5.4931 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 6.1414 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 5.4931 -0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 6.7897 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 7.4379 -2.0069 0.0000 O 0 0 0 0 0 0 0 0 0 6.7897 -0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01175 > Malonyl-CoA > SMP00016; SMP00060; SMP00196; SMP00198 $$$$ Coproporphyrin I.mol ChemDraw06140516332D 48 52 0 0 0 0 0 0 0 0999 V2000 1.5032 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -0.9166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 -1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -1.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -1.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1367 -2.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 1.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 0.6014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 1.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 0.6769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 3.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 4.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 4.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 -4.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -4.6300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -4.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 1.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 -1.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3055 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 -1.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 -2.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -1.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -3.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 1.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 1 5 1 0 5 11 2 0 3 23 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 10 2 0 10 17 1 0 8 11 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 12 16 1 0 16 24 1 0 14 17 2 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 18 22 1 0 22 23 2 0 20 24 2 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 31 1 1 0 2 46 1 0 19 30 1 0 18 36 1 0 7 47 1 0 13 48 1 0 12 25 1 0 6 41 1 0 M END > HMDB00643 > Coproporphyrin I > SMP00024; SMP00346 $$$$ Valine.mol ChemDraw06150516352D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 1 7 2 0 1 8 1 0 M END > HMDB00883 > L-Valine > SMP00016; SMP00019; SMP00032; SMP00189; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ Acetic acid.mol ChemDraw06090516352D 4 3 0 0 0 0 0 0 0 0999 V2000 0.0074 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 0.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 M END > HMDB00042 > Acetic acid > SMP00060; SMP00196 $$$$ ACD/Labs01190908562D 24 23 0 0 0 0 0 0 0 0 1 V2000 27.4680 -12.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7534 -14.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0390 -8.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6100 -8.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4680 -13.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7534 -14.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1824 -14.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0390 -13.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3259 -15.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6114 -14.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3259 -16.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8969 -13.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6114 -14.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0404 -16.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3245 -14.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6100 -13.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0404 -17.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6100 -12.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6100 -11.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6100 -10.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8955 -12.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8955 -11.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3245 -10.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3245 -9.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 M END > HMDB02314 > 11,12-DiHETrE > SMP00075 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 619 15 15 0 1 0 999 V2000 0.3586 0.0276 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3379 -0.3759 0.0000 C 0 0 2 0 0 0 0 0 0 0.3586 0.8276 0.0000 C 0 0 3 0 0 0 0 0 0 0.9724 -0.5759 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0241 0.0276 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3345 -1.1724 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3379 1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 1.0552 1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 1.7621 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0241 0.8276 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7138 -0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 2.5345 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 1.7655 -1.9862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7138 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3241 0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 3 8 1 4 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 9 12 1 0 0 0 9 13 2 0 0 0 10 14 1 1 0 0 14 15 1 0 0 0 7 10 1 0 0 0 M END > HMDB01129 > N-Acetylmannosamine > SMP00045 $$$$ Lithocholic acid.mol ChemDraw06100516032D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.4296 -1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -2.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -2.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 -2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -2.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -2.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 -1.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 -0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 0.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 1.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 2.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -1.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -0.7052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -1.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 6 13 19 1 0 10 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 9 23 1 0 23 24 1 0 1 24 1 0 6 24 1 0 24 25 1 1 17 26 2 0 17 27 1 0 23 28 1 6 9 29 1 1 10 30 1 6 M END > HMDB00761 > Lithocholic acid > SMP00035 $$$$ ACD/Labs09250816582D 65 66 0 0 1 0 0 0 0 0 1 V2000 28.1225 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0234 -6.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6720 -7.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4738 -7.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3638 -9.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 -9.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3978 -6.7823 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.3978 -8.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5353 -7.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3978 -5.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2611 -6.7348 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.2611 -8.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3986 -7.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2611 -5.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.5578 -10.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2526 -10.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7141 -9.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0024 -8.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8602 -9.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2609 -12.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.5480 -12.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8536 -8.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8021 -5.4523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.8021 -6.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6502 -4.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6502 -7.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.4985 -5.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4985 -6.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.6503 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.9303 -7.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 -9.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2386 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3904 -9.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5422 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6940 -9.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8458 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9976 -9.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1494 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3012 -9.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4530 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6048 -9.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7566 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9084 -9.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0602 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2120 -9.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2120 -11.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0450 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5004 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6522 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8040 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9558 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1076 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2594 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4112 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5630 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7148 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8666 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0184 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1702 -7.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3220 -6.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3220 -5.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 2 7 1 1 0 0 0 8 4 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 16 17 1 1 0 0 0 18 19 1 0 0 0 0 18 17 1 1 0 0 0 20 16 1 1 0 0 0 19 20 1 0 0 0 0 21 17 1 0 0 0 0 22 16 1 0 0 0 0 23 20 1 0 0 0 0 14 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 26 30 1 0 0 0 0 25 31 2 0 0 0 0 18 27 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 6 1 0 0 0 0 47 48 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 5 1 0 0 0 0 64 65 2 0 0 0 0 M END > HMDB06968 > CDP-DG(16:0/16:0) > SMP00025 $$$$ ACD/Labs06220910592D 11 12 0 0 0 0 0 0 0 0 1 V2000 20.4965 -10.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4965 -9.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3413 -11.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6453 -11.4566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3413 -8.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8003 -9.4611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2046 -10.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8003 -10.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2046 -9.4611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3413 -7.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0615 -11.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > HMDB00292 > Xanthine > SMP00050; SMP00203; SMP00220 $$$$ ACD/Labs0323081556 57 57 0 0 1 0 0 0 0 0 1 V2000 12.6709 -27.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7781 -27.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7781 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6709 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6709 -23.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8853 -25.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9924 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0996 -25.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0996 -23.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2068 -23.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3140 -23.8627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3140 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4212 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5284 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6356 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7428 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8499 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9571 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0643 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1715 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2787 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3859 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4931 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6002 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7074 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8146 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9218 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0290 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1362 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2434 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3506 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4577 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5649 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6721 -25.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7793 -25.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2068 -25.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2068 -21.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3140 -21.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0996 -21.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0996 -20.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9924 -19.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9924 -18.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8853 -17.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8853 -16.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7781 -15.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7781 -14.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6709 -13.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6709 -12.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5637 -11.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5637 -10.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4565 -9.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4565 -8.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 -7.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9924 -27.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0996 -27.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8853 -27.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8853 -28.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 12 36 2 0 0 0 0 10 37 1 0 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 7 54 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 0 0 0 0 2 56 1 0 0 0 0 56 57 1 1 0 0 0 M END > HMDB00140 > Glucosylceramide > SMP00034; SMP00349 $$$$ ACD/Labs0614071152 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 13 0 0 0 M V30 BEGIN ATOM M V30 1 C 21.0161 -16.3368 0 0 M V30 2 C 21.0161 -17.6668 0 0 M V30 3 C 22.168 -18.3318 0 0 M V30 4 C 23.3198 -17.6668 0 0 M V30 5 C 23.3198 -16.3368 0 0 M V30 6 N 22.168 -15.6718 0 0 M V30 7 C 24.4715 -18.3318 0 0 M V30 8 C 25.6234 -17.6668 0 0 M V30 9 C 25.6234 -16.3368 0 0 M V30 10 C 24.4715 -15.6718 0 0 M V30 11 O 22.168 -19.6618 0 0 M V30 12 O 26.7752 -18.3318 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 2 3 M V30 3 2 3 4 M V30 4 1 4 5 M V30 5 2 5 6 M V30 6 1 6 1 M V30 7 1 4 7 M V30 8 2 7 8 M V30 9 1 8 9 M V30 10 2 9 10 M V30 11 1 10 5 M V30 12 1 3 11 M V30 13 1 8 12 M V30 END BOND M V30 END CTAB M END > HMDB04077 > 4,6-Dihydroxyquinoline > SMP00063 $$$$ ACD/Labs11210813042D 18 19 0 0 1 0 0 0 0 0 1 V2000 18.9957 -13.9284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.6390 -13.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7050 -10.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3467 -9.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9490 -13.2609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9490 -14.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7335 -13.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7335 -14.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5143 -13.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5143 -14.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7705 -12.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5778 -12.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4640 -13.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8341 -11.5260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6414 -11.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8977 -10.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7345 -12.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7345 -15.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 1 0 0 0 8 10 1 0 0 0 0 8 18 1 1 0 0 0 9 11 1 6 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > HMDB00030 > Biotin > SMP00066; SMP00174 $$$$ ACD/Labs10250711352D 33 36 0 0 1 0 0 0 0 0 1 V2000 27.0390 -17.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0390 -18.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8532 -18.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4807 -19.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2603 -19.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7878 -16.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4807 -16.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8532 -17.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7878 -19.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8267 -17.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4807 -21.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2603 -21.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8532 -22.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7878 -14.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0390 -15.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2603 -17.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7020 -18.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9909 -14.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4154 -13.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7020 -22.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1083 -13.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5666 -13.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0918 -19.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0918 -21.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0390 -20.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4980 -17.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8532 -20.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3981 -15.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2511 -23.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.1905 -14.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8414 -11.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7998 -22.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7552 -22.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 1 15 1 1 0 0 0 4 2 1 0 0 0 0 9 2 1 0 0 0 0 2 25 1 6 0 0 0 8 3 1 0 0 0 0 5 3 1 0 0 0 0 4 3 1 0 0 0 0 3 27 1 6 0 0 0 11 4 1 0 0 0 0 4 26 1 1 0 0 0 12 5 1 0 0 0 0 5 16 1 1 0 0 0 17 5 1 0 0 0 0 10 6 1 0 0 0 0 14 6 1 0 0 0 0 6 28 1 6 0 0 0 8 7 1 0 0 0 0 10 9 1 0 0 0 0 13 11 1 0 0 0 0 20 12 1 0 0 0 0 13 12 1 0 0 0 0 19 14 1 0 0 0 0 14 21 1 6 0 0 0 23 17 1 0 0 0 0 19 18 1 0 0 0 0 22 18 1 0 0 0 0 24 20 1 0 0 0 0 24 23 1 0 0 0 0 12 29 1 1 0 0 0 30 22 2 0 0 0 0 31 22 1 0 0 0 0 24 32 1 6 0 0 0 11 33 1 6 0 0 0 M END > HMDB00518 > Chenodeoxycholic acid > SMP00035; SMP00314; SMP00315; SMP00317 $$$$ ACD/Labs10160815062D 10 9 0 0 1 0 0 0 0 0 1 V2000 17.8359 -17.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6841 -16.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5323 -17.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3805 -16.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2287 -17.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3805 -15.3045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6841 -15.3045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8359 -18.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0769 -16.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2287 -18.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 4 6 1 1 0 0 0 2 7 1 1 0 0 0 8 1 2 0 0 0 0 9 5 1 0 0 0 0 10 5 2 0 0 0 0 M END > HMDB06556 > L-4-Hydroxyglutamate semialdehyde > SMP00020; SMP00207 $$$$ ACD/Labs11230911222D 14 13 0 0 0 0 0 0 0 0 1 V2000 17.1967 -10.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1967 -8.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8931 -10.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7412 -8.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0449 -10.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8931 -8.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3485 -8.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5894 -8.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0449 -12.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0449 -8.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5003 -8.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3485 -6.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4376 -8.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5894 -10.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 M END > HMDB01268 > 4-Fumarylacetoacetic acid > SMP00006; SMP00008; SMP00218 $$$$ 23 24 0 0 1 0 0 0 0 0999 V2000 27.5095 -14.6890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4715 -15.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6757 -13.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9351 -15.9892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5299 -13.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2645 -16.3158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8012 -14.6656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3521 -15.9892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1130 -17.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2528 -14.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0400 -15.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2645 -17.7153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1365 -14.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1628 -17.1322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8387 -16.3217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0400 -18.4150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4656 -18.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9762 -15.3711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8387 -17.7153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.6259 -15.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0400 -19.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6259 -18.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5586 -16.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 6 2 1 6 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 6 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 0 0 0 7 13 1 6 0 0 8 14 1 1 0 0 11 15 1 0 0 0 12 16 1 0 0 0 12 17 1 6 0 0 13 18 1 0 0 0 15 19 1 0 0 0 15 20 1 1 0 0 16 21 1 1 0 0 19 22 1 6 0 0 20 23 1 0 0 0 7 8 1 0 0 0 16 19 1 0 0 0 M END > HMDB00258 > Sucrose > SMP00043; SMP00058 $$$$ ACD/Labs10100813002D 12 13 0 0 0 0 0 0 0 0 1 V2000 15.5963 -14.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0975 -13.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -13.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -12.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9000 -14.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7481 -12.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3166 -14.3443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3166 -12.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9000 -11.9385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7481 -13.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9000 -15.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5963 -11.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 M END > HMDB10738 > 1-Methylxanthine > SMP00028 $$$$ 5280383 Marvin 08220714152D 53 53 0 0 1 0 999 V2000 7.5069 -1.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4918 -2.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7774 -1.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9194 -2.0130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0944 -2.0130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6339 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3484 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0629 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7774 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 2.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2811 -1.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7327 -1.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 -2.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9627 -2.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 -1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0196 -1.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -2.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7341 -2.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3917 -2.8174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -1.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 1.1982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 1.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 1.7884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 1.2189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 0.5509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -0.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 2.4357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 3.0052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -1.5015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9349 -2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 2.4941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 3.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -2.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -1.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -0.7074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 2 44 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 1 0 0 0 4 24 1 0 0 0 0 5 8 1 6 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 12 17 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > HMDB01337 > Leukotriene A4 > SMP00075 $$$$ L-Tyrosine.mol ChemDraw06100516032D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3513 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 -0.8273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3619 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 2.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 -2.4727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -2.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 5 11 1 0 1 12 2 0 1 13 1 0 M END > HMDB00158 > L-Tyrosine > SMP00006; SMP00008; SMP00012; SMP00019; SMP00218; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00366; SMP00367; SMP00368; SMP00369; SMP00370 $$$$ ACD/Labs11210818202D 11 11 0 0 1 0 0 0 0 0 1 V2000 15.5721 -11.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5721 -9.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0010 -10.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1431 -10.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1431 -11.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5721 -10.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2866 -10.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8576 -10.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2866 -11.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8576 -11.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0010 -11.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 6 2 1 6 0 0 0 7 3 1 6 0 0 0 8 4 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 6 0 0 0 M END > HMDB00174 > L-Fucose > SMP00064 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 151 9 9 0 0 0 999 V2000 0.1483 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0.1483 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0.7966 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1586 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 1.0483 0.0000 N 0 0 0 0 0 0 0 0 0 1.4483 -0.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0.8000 -1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1586 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 9 2 0 0 0 M END > HMDB01406 > Niacinamide > SMP00048 $$$$ ISISHOST03240423102D 1 1.00000 0.00000 3623 14 15 0 0 0 999 V2000 -0.1414 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1414 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 1.1724 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8000 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0.5172 -0.5172 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8000 -0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 1.1724 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4483 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4483 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 1.8207 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0966 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1000 -0.5069 0.0000 O 0 0 0 0 0 0 0 0 0 1.8207 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 2.4690 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 6 9 2 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 14 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 M END > HMDB01253 > 5,6-Dihydroxyindole-2-carboxylic acid > SMP00006 $$$$ 1,3-Diaminopropane.mol ChemDraw06070515522D 5 4 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 1 0 M END > HMDB00002 > 1,3-Diaminopropane > SMP00007 $$$$ ACD/Labs01190914052D 34 35 0 0 1 0 0 0 0 0 1 V2000 22.6791 -17.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6791 -18.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1080 -19.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5370 -18.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5370 -16.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1080 -17.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2515 -17.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3935 -15.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5192 -9.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9317 -10.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6791 -14.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2500 -12.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3921 -12.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1067 -10.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3935 -17.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3935 -18.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1080 -18.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8225 -18.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8225 -17.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3921 -9.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6776 -10.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6776 -10.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5370 -17.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6791 -16.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9646 -15.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5356 -12.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9646 -15.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5356 -13.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2500 -14.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2500 -13.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8211 -12.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8211 -11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3921 -11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1067 -10.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 1 24 1 0 0 0 0 16 2 1 1 0 0 0 17 3 1 6 0 0 0 18 4 1 1 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 23 2 0 0 0 0 8 24 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 33 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 M END > HMDB03141 > Retinoyl b-glucuronide > SMP00074 $$$$ ACD/Labs11210815512D 7 6 0 0 0 0 0 0 0 0 2 V2000 14.2246 -11.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7678 -12.0982 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9202 -11.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 -12.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1025 -10.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4330 -13.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0724 -12.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M CHG 1 2 1 M END > HMDB00097 > Choline > SMP00025; SMP00033; SMP00123 $$$$ ACD/Labs06010715062D 14 15 0 0 0 0 0 0 0 0 1 V2000 24.2227 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2227 -5.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0185 -7.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0185 -4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8298 -6.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8298 -5.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5277 -6.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6787 -7.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5277 -5.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6787 -4.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6787 -8.7156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3766 -4.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2255 -5.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3766 -3.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 6 4 2 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > HMDB00715 > Kynurenic acid > SMP00063 $$$$ Sphingosine-1-phosphate.mol ChemDraw06080509122D 21 20 0 0 0 0 0 0 0 0999 V2000 -6.4302 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > HMDB00252 > Sphingosine > SMP00034 $$$$ Pregnenolone.mol ChemDraw06080510282D 16 16 0 0 0 0 0 0 0 0999 V2000 1.1026 -1.6660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -1.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -1.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -0.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 1.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 0.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -1.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 1 5 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 6 9 2 0 0 0 6 10 1 0 0 0 3 8 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 11 12 1 0 0 0 4 11 1 0 0 0 15 16 1 0 0 0 5 15 1 0 0 0 M END > HMDB00245 > Porphobilinogen > SMP00024; SMP00342; SMP00344; SMP00346 $$$$ ACD/Labs12030811532D 34 36 0 0 1 0 0 0 0 0 1 V2000 29.4603 -12.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3083 -9.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3083 -14.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0047 -9.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7639 -15.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0047 -10.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0047 -13.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3083 -17.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3083 -6.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0047 -5.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7010 -6.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6121 -18.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7639 -11.1055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9157 -17.0906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7639 -12.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7010 -10.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3083 -10.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1565 -11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1565 -12.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4603 -11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3083 -13.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4603 -15.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1565 -8.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4603 -16.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6121 -14.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1565 -7.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0047 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8529 -7.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6121 -17.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8529 -8.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6121 -10.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7639 -16.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6121 -13.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7010 -9.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 17 2 1 6 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 22 3 1 6 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 18 6 1 1 0 0 0 19 7 1 6 0 0 0 24 8 1 1 0 0 0 26 9 1 1 0 0 0 27 10 1 6 0 0 0 28 11 1 1 0 0 0 29 12 1 6 0 0 0 13 31 1 0 0 0 0 32 14 1 6 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 31 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 29 1 0 0 0 0 25 33 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 34 1 6 0 0 0 M END > HMDB06857 > Dextrin > SMP00058 $$$$ ISISHOST03240423072D 1 1.00000 0.00000 2592 54 56 0 1 0 999 V2000 0.5448 2.1759 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3241 1.5862 0.0000 C 0 0 2 0 0 0 0 0 0 1.8586 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0.5448 2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9448 2.0345 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5517 0.8828 0.0000 C 0 0 1 0 0 0 0 0 0 1.8586 2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 2.5069 1.7931 0.0000 N 0 0 0 0 0 0 0 0 0 1.2034 3.3172 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5552 1.5966 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3172 0.8828 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1103 0.2759 0.0000 O 0 0 0 0 0 0 0 0 0 2.5069 3.3103 0.0000 C 0 0 0 0 0 0 0 0 0 3.1655 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2586 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7035 0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 3.1655 2.9345 0.0000 N 0 0 0 0 0 0 0 0 0 2.5069 4.0586 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2828 1.3345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5000 0.3483 0.0000 P 0 0 3 0 0 0 0 0 0 -4.4793 1.3207 0.0000 P 0 0 3 0 0 0 0 0 0 -2.4414 1.0621 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2345 0.3310 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5069 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4862 -0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4931 2.0517 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2345 1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4862 -1.7966 0.0000 P 0 0 3 0 0 0 0 0 0 -3.7034 -1.7828 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4793 -2.5345 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2379 -1.7828 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0586 -1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4069 -1.7828 0.0000 C 0 0 3 0 0 0 0 0 0 -1.4517 -1.4276 0.0000 C 0 0 3 0 0 0 0 0 0 -2.4069 -2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3931 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8000 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4517 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1517 -1.4276 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8000 -2.5552 0.0000 O 0 0 0 0 0 0 0 0 0 0.5000 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 1.1483 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 1.7966 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 2.4483 -1.4276 0.0000 N 0 0 0 0 0 0 0 0 0 1.7966 -2.5552 0.0000 O 0 0 0 0 0 0 0 0 0 3.0966 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 3.7448 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 4.3966 -1.8035 0.0000 S 0 0 0 0 0 0 0 0 0 5.0448 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 5.6931 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 5.0448 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 6.3448 -1.4276 0.0000 C 0 0 3 0 0 0 0 0 0 6.9931 -1.8035 0.0000 C 0 0 0 0 0 0 0 0 0 6.3448 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01113 > Isovaleryl-CoA > SMP00032; SMP00238 $$$$ Ethanolamine.mol ChemDraw06100516052D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 1 0 1 3 1 0 M END > HMDB00149 > Ethanolamine > SMP00025 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1069 15 14 0 0 0 999 V2000 -1.1897 -0.1931 0.0000 C 0 0 3 0 0 0 0 0 0 -0.4793 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1897 0.6379 0.0000 S 0 0 0 0 0 0 0 0 0 -1.9035 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0.2379 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4793 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6207 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0.9552 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0.2379 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4793 1.8724 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6207 0.6379 0.0000 S 0 0 0 0 0 0 0 0 0 1.6690 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 2.3828 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 3.0931 -0.1931 0.0000 N 0 0 0 0 0 0 0 0 0 2.3828 -1.4310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 M END > HMDB01526 > S-Acetyldihydrolipoamide > SMP00192 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 142 24 26 0 1 0 999 V2000 1.4552 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0.8276 0.5517 0.0000 N 0 0 3 0 0 0 0 0 0 2.1862 0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 1.5345 -0.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0.0690 0.3000 0.0000 C 0 0 2 0 0 0 0 0 0 1.1103 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 1.9655 1.3690 0.0000 N 0 0 0 0 0 0 0 0 0 2.9241 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 2.3138 -1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 0.8069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1862 -0.4379 0.0000 C 0 0 1 0 0 0 0 0 0 3.0207 -0.5552 0.0000 N 0 0 0 0 0 0 0 0 0 3.5793 0.8103 0.0000 O 0 0 0 0 0 0 0 0 0 2.4035 -1.8862 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2517 0.3345 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0035 -0.4379 0.0000 C 0 0 1 0 0 0 0 0 0 0.2931 -1.1035 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0310 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2621 -1.2138 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6483 0.0414 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4690 0.0414 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4724 -0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2897 0.0414 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4724 0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 5 2 1 1 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 8 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 11 17 1 6 0 0 15 18 1 1 0 0 16 19 1 6 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 6 7 2 0 0 0 9 12 1 0 0 0 15 16 1 0 0 0 M END > HMDB01397 > Guanosine monophosphate > SMP00019; SMP00050; SMP00072; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ Adenosine.mol ChemDraw06090516352D 19 21 0 0 0 0 0 0 0 0999 V2000 3.0342 0.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 1.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -0.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -1.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -0.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -0.9617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 -0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 1.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 1.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 6 3 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 13 19 2 0 10 19 1 0 M END > HMDB00050 > Adenosine > SMP00050; SMP00144; SMP00320; SMP00321 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 352 25 26 0 1 0 999 V2000 1.2207 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 2.0103 0.2621 0.0000 N 0 0 3 0 0 0 0 0 0 0.5759 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0.9759 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 2.6310 -0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 2.1828 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1000 -0.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0.1483 -0.8069 0.0000 C 0 0 1 0 0 0 0 0 0 3.4241 -0.0310 0.0000 N 0 0 0 0 0 0 0 0 0 2.4690 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 2.9655 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8862 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3414 -1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 3.5931 0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 3.1276 2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 4.3793 1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3241 -0.3138 0.0000 P 0 0 3 0 0 0 0 0 0 -3.1517 -0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3310 -1.1414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3310 0.5103 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9759 -0.3103 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9793 -1.1379 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8000 -0.3103 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9793 0.5138 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 2 0 0 0 7 12 1 1 0 0 8 13 1 6 0 0 9 14 1 0 0 0 11 15 1 0 0 0 12 16 1 0 0 0 14 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 2 0 0 0 7 8 1 0 0 0 11 14 1 0 0 0 M END > HMDB01274 > dTDP > SMP00046 $$$$ ACD/Labs11070812122D 39 42 0 0 1 0 0 0 0 0 1 V2000 13.3367 -14.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3367 -16.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4885 -16.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6403 -16.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6403 -14.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4885 -14.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7921 -16.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9439 -16.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9439 -14.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7921 -14.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0958 -14.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0958 -12.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9439 -12.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7921 -12.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3608 -14.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1426 -13.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3608 -12.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1848 -16.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2349 -11.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7718 -11.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8819 -10.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0728 -10.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4837 -9.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7847 -9.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7921 -15.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6403 -13.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9439 -13.4904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2349 -15.4782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5243 -12.1697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6497 -17.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1957 -8.0666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4966 -7.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6747 -10.3199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9075 -6.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2085 -6.2485 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.6194 -4.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0984 -7.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3185 -5.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0957 -16.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 1 6 0 0 0 12 19 1 1 0 0 0 17 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 25 1 6 0 0 0 5 26 1 1 0 0 0 9 27 1 1 0 0 0 11 28 1 6 0 0 0 17 29 1 6 0 0 0 4 30 1 1 0 0 0 31 24 1 0 0 0 0 32 31 1 0 0 0 0 33 24 2 0 0 0 0 34 32 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 35 2 0 0 0 0 38 35 2 0 0 0 0 8 39 1 6 0 0 0 M END > HMDB00951 > Taurochenodesoxycholic acid > SMP00035 $$$$ ACD/Labs0615070957 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 12 0 0 0 M V30 BEGIN ATOM M V30 1 O 23.5197 -20.6716 0 0 M V30 2 O 29.2796 -18.6763 0 0 M V30 3 N 26.9756 -18.6763 0 0 M V30 4 C 24.6717 -20.0065 0 0 M V30 5 C 28.1276 -18.0112 0 0 M V30 6 C 25.8237 -18.0112 0 0 M V30 7 C 24.6717 -18.6763 0 0 M V30 8 C 25.8237 -16.681 0 0 M V30 9 C 23.5197 -18.0112 0 0 M V30 10 C 24.6717 -16.0159 0 0 M V30 11 C 23.5197 -16.681 0 0 M V30 12 O 25.8237 -20.6716 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 4 M V30 2 2 2 5 M V30 3 1 3 5 M V30 4 1 3 6 M V30 5 1 4 7 M V30 6 1 6 7 M V30 7 2 6 8 M V30 8 2 7 9 M V30 9 1 8 10 M V30 10 1 9 11 M V30 11 2 10 11 M V30 12 1 12 4 M V30 END BOND M V30 END CTAB M END > HMDB04089 > Formylanthranilic acid > SMP00063 $$$$ ISISHOST03240423052D 1 1.00000 0.00000 1964 43 42 0 1 0 999 V2000 1.2138 -0.0483 0.0000 C 0 0 2 0 0 0 0 0 0 0.8241 0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0.8276 -0.7345 0.0000 N 0 0 0 0 0 0 0 0 0 1.9966 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0.0379 0.6310 0.0000 S 0 0 0 0 0 0 0 0 0 1.2172 -1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 2.3966 -0.7345 0.0000 N 0 0 0 0 0 0 0 0 0 2.3966 0.6379 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3345 1.6241 0.0000 C 0 0 1 0 0 0 0 0 0 0.8310 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 2.0035 -1.4172 0.0000 O 0 0 0 0 0 0 0 0 0 3.1862 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0.3414 2.0138 0.0000 C 0 0 2 0 0 0 0 0 0 -1.0241 2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0.0414 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.5759 -1.4172 0.0000 C 0 0 0 0 0 0 0 0 0 1.0276 1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0.3414 2.8069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7035 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3552 -2.7862 0.0000 C 0 0 1 0 0 0 0 0 0 4.3655 -1.4138 0.0000 O 0 0 0 0 0 0 0 0 0 3.1862 -2.0966 0.0000 O 0 0 0 0 0 0 0 0 0 1.7103 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3862 2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1414 -2.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0.0448 -3.4655 0.0000 N 0 0 0 0 0 0 0 0 0 2.3931 1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0724 1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5345 -2.1034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5345 -3.4690 0.0000 O 0 0 0 0 0 0 0 0 0 3.0759 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7552 2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 3.7586 1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 3.0759 2.8241 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5414 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2138 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5897 -0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8034 -0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1241 -0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4310 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7552 -0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0655 -0.6345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5034 -0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 1 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 9 5 1 6 0 0 6 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 12 16 1 0 0 0 13 17 1 0 0 0 13 18 1 1 0 0 14 19 2 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 22 2 0 0 0 17 23 1 0 0 0 19 24 1 0 0 0 20 25 1 0 0 0 20 26 1 6 0 0 23 27 1 0 0 0 24 28 2 0 0 0 25 29 1 0 0 0 25 30 2 0 0 0 27 31 1 0 0 0 28 32 1 0 0 0 31 33 1 0 0 0 31 34 2 0 0 0 32 35 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 M END > HMDB01198 > Leukotriene C4 > SMP00075; SMP00353 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4537 13 13 0 0 0 999 V2000 0.3483 0.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0.3448 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0.9966 2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3069 2.0793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3000 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9483 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0.3586 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9483 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0.3586 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 -1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3069 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 2 0 0 0 10 12 2 0 0 0 12 13 1 0 0 0 11 12 1 0 0 0 M END > HMDB06915 > 2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid > SMP00006 $$$$ 1117 Marvin 02020811142D 5 4 0 0 0 0 999 V2000 2.3645 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9520 0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0791 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 M CHG 2 2 -1 3 -1 M END > HMDB01448 > Sulfate > SMP00041 $$$$ Marvin 04110716352D 7 6 0 0 1 0 999 V2000 0.7573 0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 -0.1543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6459 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 0.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -0.4244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 -0.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 0.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 2 6 1 1 0 0 0 1 7 1 0 0 0 0 M END > HMDB00139 > Glyceric acid > SMP00004; SMP00039 $$$$ ACD/Labs10160816162D 25 28 0 0 1 0 0 0 0 0 1 V2000 24.6654 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6654 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8172 -11.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8172 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -11.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4245 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4245 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -6.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6894 -9.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4712 -8.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6894 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 -5.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -8.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 -6.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5176 -11.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2718 -8.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -9.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4305 -9.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0082 -7.2784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 2 0 0 0 0 5 19 1 1 0 0 0 12 20 1 1 0 0 0 2 21 2 0 0 0 0 9 22 1 1 0 0 0 23 10 1 6 0 0 0 24 11 1 6 0 0 0 25 19 2 0 0 0 0 M END > HMDB06768 > 19-Oxoandrost-4-ene-3,17-dione > SMP00068 $$$$ Indole-3-acetic acid.mol ChemDraw05040512482D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.2687 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 4 10 1 0 0 0 M END > HMDB00306 > Tyramine > SMP00006 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1041 14 13 0 1 0 999 V2000 -1.5035 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8517 0.4414 0.0000 C 0 0 2 0 0 0 0 0 0 -1.5035 -0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2241 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8517 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5897 0.9069 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1552 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8517 -1.0586 0.0000 O 0 0 0 0 0 0 0 0 0 0.4448 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 1.0724 -0.0414 0.0000 O 0 0 0 0 0 0 0 0 0 1.8172 -0.0379 0.0000 P 0 0 3 0 0 0 0 0 0 1.8172 0.7103 0.0000 O 0 0 0 0 0 0 0 0 0 1.8138 -0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 2.5690 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 6 1 6 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 2 0 0 0 M END > HMDB01343 > Mevalonic acid-5P > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1117 32 35 0 0 0 999 V2000 0.2310 -0.2414 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4862 -0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0.2310 0.5621 0.0000 C 0 0 1 0 0 0 0 0 0 1.0103 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2138 -0.2414 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4862 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 1.0103 0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4862 0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0.2310 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 1.4724 0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9310 -0.6552 0.0000 C 0 0 2 0 0 0 0 0 0 -1.2138 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2138 -1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 1.3241 1.5793 0.0000 C 0 0 1 0 0 0 0 0 0 -1.9310 -1.4552 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6552 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9276 0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 2.1345 1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0.7828 2.2207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6552 -1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3759 -0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 2.6552 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3759 -1.4552 0.0000 C 0 0 2 0 0 0 0 0 0 3.4897 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1069 -1.8655 0.0000 O 0 0 0 0 0 0 0 0 0 4.0034 0.5034 0.0000 C 0 0 3 0 0 0 0 0 0 3.6621 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 4.8241 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0.2414 -1.0517 0.0000 H 0 0 0 0 0 0 0 0 0 -1.2241 -1.1276 0.0000 H 0 0 0 0 0 0 0 0 0 1.7724 1.1207 0.0000 H 0 0 0 0 0 0 0 0 0 -1.9310 -2.4138 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 14 18 1 0 0 0 14 19 1 6 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 20 23 1 0 0 0 22 24 1 0 0 0 23 25 1 1 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 15 1 0 0 0 21 23 1 0 0 0 1 29 1 6 0 0 5 30 1 6 0 0 7 31 1 6 0 0 15 32 1 6 0 0 M END > HMDB01170 > Lathosterol > SMP00023 $$$$ ISISHOST03240423072D 1 1.00000 0.00000 2575 10 10 0 0 0 999 V2000 0.2207 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0.2207 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5034 0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0.9310 0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5034 -0.9655 0.0000 N 0 3 0 0 0 0 0 0 0 -1.2207 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 1.6517 0.2966 0.0000 N 0 0 0 0 0 0 0 0 0 0.9276 1.5345 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2207 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5034 -1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 9 1 0 0 0 M CHG 1 5 1 M END > HMDB00699 > 1-Methylnicotinamide > SMP00048 $$$$ ACD/Labs02170910342D 23 22 0 0 1 0 0 0 0 0 1 V2000 28.2479 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0960 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9442 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7923 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6404 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4885 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3366 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1848 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0329 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8810 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7291 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5773 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4254 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2735 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1216 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9698 -13.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8179 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8179 -15.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8032 -16.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6660 -13.7489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5141 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 -13.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9698 -12.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 6 0 0 0 17 18 1 0 0 0 0 17 20 1 6 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 M END > HMDB06752 > Dihydroceramide > SMP00034 $$$$ ACD/Labs01270909502D 32 35 0 0 1 0 0 0 0 0 1 V2000 16.3721 -9.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8357 -7.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5220 -8.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8357 -8.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3721 -10.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6719 -9.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9856 -6.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1355 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2854 -5.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6719 -6.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2222 -11.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9856 -5.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2222 -8.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5220 -7.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1355 -8.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5220 -11.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6719 -10.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1355 -7.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4353 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0585 -10.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0585 -9.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3721 -8.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8357 -6.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5029 -5.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8947 -11.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8357 -4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8699 -10.2073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7933 -12.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9947 -12.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6739 -12.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4460 -6.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6820 -4.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 5 1 1 0 0 0 0 13 1 1 0 0 0 0 1 22 1 1 0 0 0 10 2 1 0 0 0 0 7 2 1 0 0 0 0 2 23 1 1 0 0 0 4 2 1 0 0 0 0 6 3 2 0 0 0 0 14 3 1 0 0 0 0 6 4 1 0 0 0 0 15 4 1 0 0 0 0 11 5 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 12 7 1 0 0 0 0 18 7 1 0 0 0 0 12 8 1 0 0 0 0 9 8 1 0 0 0 0 19 9 1 0 0 0 0 14 10 1 0 0 0 0 20 11 1 0 0 0 0 12 26 1 6 0 0 0 21 13 1 0 0 0 0 18 15 1 0 0 0 0 17 16 1 0 0 0 0 24 19 2 0 0 0 0 21 20 1 0 0 0 0 20 25 1 1 0 0 0 4 27 1 6 0 0 0 5 28 1 6 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 31 24 1 0 0 0 0 32 24 1 0 0 0 0 M END > HMDB01286 > 4,4-Dimethyl-5a-cholesta-8,24-dien-3-b-ol > SMP00023 $$$$ ACD/Labs01200909572D 57 59 0 0 0 0 0 0 0 0 1 V2000 32.5730 -15.7815 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.2958 -15.4502 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.8702 -16.4729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.2915 -16.3261 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.7790 -17.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7427 -16.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6852 -17.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2018 -16.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8489 -14.8380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6836 -14.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5384 -15.9892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9079 -16.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0447 -16.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3539 -17.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 -17.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3864 -15.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6284 -15.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9546 -17.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8026 -15.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6454 -15.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4110 -16.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8372 -15.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2537 -16.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7377 -18.9665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7377 -20.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2425 -18.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5280 -20.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2425 -21.2804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6406 -16.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4833 -16.4121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9962 -16.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5102 -17.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7804 -17.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9939 -18.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4487 -16.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9570 -19.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2191 -19.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9570 -20.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4660 -16.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2191 -16.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7129 -16.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2425 -20.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8029 -15.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1291 -17.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5280 -19.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8874 -16.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3088 -16.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0619 -16.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7302 -16.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1516 -15.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9047 -16.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3261 -16.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9944 -15.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7475 -15.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4158 -15.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8323 -16.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1689 -15.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 35 1 0 0 0 0 13 41 1 0 0 0 0 15 40 1 0 0 0 0 19 46 2 0 0 0 0 20 49 2 0 0 0 0 21 52 2 0 0 0 0 22 57 1 0 0 0 0 23 57 2 0 0 0 0 24 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 37 2 0 0 0 0 25 38 1 0 0 0 0 26 36 2 0 0 0 0 26 45 1 0 0 0 0 27 42 1 0 0 0 0 27 45 2 0 0 0 0 28 42 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 36 38 1 0 0 0 0 38 42 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 40 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 M END > HMDB01057 > 3-Methylglutaconyl-CoA > SMP00032 $$$$ ACD/Labs05190913522D 22 23 0 0 1 0 0 0 0 0 2 V2000 24.5495 -7.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8599 -6.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2743 -8.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6200 -6.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6294 -7.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8952 -5.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8831 -7.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2609 -8.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5904 -8.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0343 -7.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2058 -4.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3096 -7.3063 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 18.4512 -9.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3437 -10.0338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4810 -3.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5774 -4.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6894 -6.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8797 -4.9881 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.3871 -5.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9792 -6.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1333 -5.4320 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.2411 -3.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 2 6 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 7 5 1 1 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 6 0 0 0 10 20 1 0 0 0 0 10 12 1 1 0 0 0 11 15 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 22 11 2 0 0 0 0 M CHG 2 12 1 18 -1 M END > HMDB01132 > Nicotinic acid mononucleotide > SMP00048 $$$$ Homovanillic acid.mol ChemDraw06100516042D 13 13 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 3 11 2 0 1 12 2 0 1 13 1 0 M END > HMDB00118 > Homovanillic acid > SMP00006 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 428 33 35 0 0 0 999 V2000 -3.7310 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7310 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0552 0.9759 0.0000 N 0 0 0 0 0 0 0 0 0 -4.4000 0.9655 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0517 -0.5828 0.0000 N 0 0 3 0 0 0 0 0 0 -4.4000 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3966 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0655 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3897 -0.1552 0.0000 C 0 0 3 0 0 0 0 0 0 -3.0276 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0655 -0.1897 0.0000 N 0 0 0 0 0 0 0 0 0 -4.4034 -1.3483 0.0000 O 0 0 0 0 0 0 0 0 0 -5.7276 0.9655 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7207 -0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0586 -0.1345 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3000 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0.0966 0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0.0793 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0.8276 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 1.2483 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 2.0103 -0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 2.7862 -0.5517 0.0000 N 0 0 0 0 0 0 0 0 0 2.0276 0.5483 0.0000 O 0 0 0 0 0 0 0 0 0 3.8897 0.0276 0.0000 C 0 0 2 0 0 0 0 0 0 4.5586 -0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 3.8862 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 5.2207 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 4.5517 1.1828 0.0000 O 0 0 0 0 0 0 0 0 0 3.2172 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 5.8862 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 5.8897 -1.1103 0.0000 O 0 0 0 0 0 0 0 0 0 6.5483 0.0448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 2 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 25 23 1 1 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 27 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 7 9 1 0 0 0 8 11 1 0 0 0 20 21 2 0 0 0 M END > HMDB01396 > 5-Methyltetrahydrofolic acid > SMP00033; SMP00053; SMP00123 $$$$ L-Asparagine.mol ChemDraw06100516042D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 1 8 2 0 1 9 1 0 M END > HMDB00168 > L-Asparagine > SMP00009; SMP00019; SMP00067; SMP00189; SMP00192; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ Deoxyadenosine.mol ChemDraw06090516262D 18 20 0 0 0 0 0 0 0 0999 V2000 -3.0342 -0.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 -0.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 0.3464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -0.4073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 0.5179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 1.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 0.3784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -0.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -0.8591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 0 7 8 1 6 3 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 12 18 2 0 9 18 1 0 M END > HMDB00101 > Deoxyadenosine > SMP00050; SMP00144 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 196 12 12 0 1 0 999 V2000 0.6000 0.2862 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0552 0.6621 0.0000 C 0 0 2 0 0 0 0 0 0 0.6000 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 1.2483 0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7069 0.2862 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0586 1.4103 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0552 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7069 -0.4724 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3552 0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0586 -1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3586 -0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 2 6 1 6 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 1 0 0 7 11 2 0 0 0 9 12 1 6 0 0 7 9 1 0 0 0 M END > HMDB00150 > Gluconolactone > SMP00031 $$$$ ISISHOST03240423112D 1 1.00000 0.00000 4350 9 9 0 0 0 999 V2000 0.2207 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0759 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.2207 -0.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0.7517 0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0759 -0.5069 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4310 -0.8828 0.0000 C 0 0 0 0 0 0 0 0 0 1.4759 0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0931 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 2.0069 1.1103 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 5 6 1 0 0 0 M END > HMDB00898 > 1-Methylhistamine > SMP00044 $$$$ L-Homoserine.mol ChemDraw06100516032D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 7 2 0 1 8 1 0 M END > HMDB00719 > L-Homoserine > SMP00033 $$$$ ACD/Labs04270915302D 59 64 0 0 0 0 0 0 0 0 1 V2000 15.3474 -20.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2275 -21.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4159 -20.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2218 -19.6586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9339 -19.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2637 -15.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3532 -16.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9139 -17.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1518 -16.9037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4165 -15.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3273 -18.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7356 -15.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8554 -15.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6667 -15.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9075 -16.9256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1031 -17.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5593 -15.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9115 -21.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7764 -20.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1686 -19.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8852 -19.6354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6664 -20.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5695 -21.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7560 -18.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0350 -13.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0741 -15.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2648 -16.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9857 -16.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0516 -13.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2573 -13.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0142 -15.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0540 -20.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5147 -21.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7923 -22.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2530 -23.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5305 -23.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9912 -24.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1763 -17.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5160 -15.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0719 -20.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6233 -22.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3479 -22.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8993 -23.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5210 -21.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8709 -19.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3474 -22.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2688 -25.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7295 -26.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0071 -26.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4678 -27.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7453 -27.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 -29.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 -25.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4836 -29.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3005 -28.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9443 -30.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0508 -22.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1395 -22.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3495 -18.1692 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 3 23 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 2 0 0 0 0 10 17 1 0 0 0 0 8 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 16 24 1 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 22 1 0 0 0 0 22 23 2 0 0 0 0 20 24 2 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 12 31 1 0 0 0 0 19 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 28 38 2 0 0 0 0 28 39 1 0 0 0 0 1 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 32 45 1 0 0 0 0 36 46 1 0 0 0 0 37 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 49 53 1 0 0 0 0 52 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 2 57 1 0 0 0 0 18 58 1 0 0 0 0 9 59 1 0 0 0 0 59 21 1 0 0 0 0 M END > HMDB01162 > Heme O > SMP00024 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 781 14 14 0 1 0 999 V2000 1.5897 0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 1.5759 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0.8828 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 2.3172 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0.8483 -1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 2.2862 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0.1586 0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0.1414 -0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5517 0.5724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2793 0.1690 0.0000 C 0 0 1 0 0 0 0 0 0 -1.9897 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2931 -0.6621 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7138 0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9759 1.4276 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 2 0 0 0 5 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 6 0 0 11 13 1 0 0 0 11 14 2 0 0 0 7 8 1 0 0 0 M END > HMDB01229 > Dopaquinone > SMP00006 $$$$ gamma-Aminobutyric acid.mol ChemDraw06100516052D 7 6 0 0 0 0 0 0 0 0999 V2000 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 2 0 1 6 1 0 4 7 1 0 M END > HMDB00112 > Gamma-Aminobutyric acid > SMP00072; SMP00136; SMP00243 $$$$ ACD/Labs12180813042D 28 28 0 0 1 0 0 0 0 0 1 V2000 29.9034 -9.4352 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.7614 -7.7852 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.1903 -9.4352 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.6179 -11.4978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0468 -8.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6179 -9.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6179 -10.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4758 -9.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3489 -7.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4758 -7.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1889 -9.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4909 -8.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6179 -12.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7929 -11.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9048 -9.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6028 -8.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4758 -10.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0468 -11.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3159 -10.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1739 -8.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4429 -11.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7778 -10.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3324 -9.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0468 -9.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7614 -9.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3324 -10.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7614 -10.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0468 -10.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 19 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 20 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 21 2 0 0 0 0 24 5 1 1 0 0 0 23 6 1 6 0 0 0 26 7 1 1 0 0 0 25 8 1 6 0 0 0 27 17 1 1 0 0 0 28 18 1 1 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 M END > HMDB04527 > 1D-Myo-inositol 1,4,5,6-tetrakisphosphate > SMP00011 $$$$ ACD/Labs10090817502D 15 14 0 0 0 0 0 0 0 0 1 V2000 34.1291 -22.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4591 -22.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1241 -23.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1241 -21.6366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 37.4541 -21.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1191 -20.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4491 -20.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1141 -21.6366 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40.1141 -19.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4491 -18.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1141 -17.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4491 -15.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1141 -14.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4441 -14.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4491 -13.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > HMDB06878 > S-Acetyldihydrolipoamide-E > SMP00060; SMP00196 $$$$ N-acetylneuraminic acid.mol ChemDraw06130516352D 21 21 0 0 0 0 0 0 0 0999 V2000 1.5210 1.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 0.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 0.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -1.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 -1.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -1.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -2.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -1.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -0.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 -0.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 0.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 1.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 1.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 2.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 -0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 6 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 5 12 1 0 12 13 1 6 12 14 1 0 14 15 1 1 14 16 1 0 2 16 1 0 1 17 2 0 1 18 1 0 19 20 2 0 19 21 1 0 13 19 1 0 M END > HMDB00230 > N-Acetylneuraminic acid > SMP00045; SMP00171; SMP00215; SMP00216; SMP00240 $$$$ Bilirubin.mol ChemDraw06130516332D 43 46 0 0 0 0 0 0 0 0999 V2000 -2.7207 2.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 2.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 1.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 1.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 3.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 3.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 3.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 0.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 -1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -1.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -2.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 -2.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -3.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 -0.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -1.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 0.0431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -2.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -3.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -3.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -3.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 1.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 2.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6919 2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 1.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 2.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 2.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 3.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 2 0 2 6 2 0 1 7 1 0 5 8 1 0 8 9 2 0 4 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 12 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 14 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 23 1 0 25 28 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 24 1 0 26 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 35 1 0 36 40 1 0 38 41 2 0 42 43 2 0 37 42 1 0 M END > HMDB00054 > Bilirubin > SMP00024 $$$$ 9 9 0 0 1 0 0 0 0 0999 V2000 22.6844 -15.8870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5645 -16.5363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6844 -14.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8100 -16.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4508 -15.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4508 -14.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8042 -18.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9298 -15.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3251 -16.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 M END > HMDB00267 > Pyroglutamic acid > SMP00015; SMP00143; SMP00337 $$$$ ACD/Labs08010615162D 54 56 0 0 1 0 0 0 0 0 1 V2000 31.1307 -13.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4072 -14.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0207 -12.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3557 -11.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6223 -15.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4832 -16.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0547 -11.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9157 -12.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5173 -15.6380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1823 -16.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0207 -10.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3507 -12.3603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4716 -17.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3507 -10.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6413 -18.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0157 -11.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3186 -18.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7741 -14.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3557 -8.9048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1951 -18.7041 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.8942 -18.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4960 -18.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9186 -20.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7777 -19.3588 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.2367 -20.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9927 -19.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5626 -18.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 -20.7129 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.5913 -20.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0530 -22.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 -19.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9870 -18.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3097 -18.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0915 -19.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4142 -19.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1960 -20.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5187 -20.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3004 -21.4080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6231 -21.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4049 -22.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7276 -22.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0503 -22.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5886 -20.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8666 -23.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8639 -23.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1641 -20.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9552 -18.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2053 -17.5211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8826 -17.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1008 -16.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 -16.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3416 -18.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 -15.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2371 -17.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 49 2 0 0 0 0 53 51 2 0 0 0 0 54 51 1 0 0 0 0 M END > HMDB02170 > Malonyl-CoA semialdehyde > SMP00016 $$$$ Vitamin D3.mol ChemDraw06070513272D 28 30 0 0 0 0 0 0 0 0999 V2000 -2.7522 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 -4.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1759 0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 1.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 3.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 3.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 4.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 1.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -2.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 1 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 12 1 1 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 14 21 1 6 0 0 13 22 1 0 0 0 10 22 1 0 0 0 22 23 1 1 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 9 26 1 0 0 0 4 27 1 0 0 0 6 27 1 0 0 0 27 28 2 0 0 0 M END > HMDB00876 > Vitamin D3 > SMP00023 $$$$ b-D-Glucose.mol ChemDraw06090516352D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 9 11 1 1 11 12 1 0 2 10 1 0 M END > HMDB00516 > Beta-D-Glucose > SMP00040; SMP00128 $$$$ 964 Marvin 07120710452D 11 10 0 0 0 0 999 V2000 2.0930 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > HMDB01352 > Hydroxypyruvic acid > SMP00004 $$$$ Untitled Document-1 ChemDraw08020609322D 7 6 0 0 0 0 0 0 0 0999 V2000 0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 1 5 1 0 3 6 2 0 2 7 1 6 M END > HMDB02217 > (S)-Methylmalonic acid semialdehyde > SMP00016; SMP00032 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 509 56 58 0 1 0 999 V2000 0.3759 2.6138 0.0000 N 0 0 3 0 0 0 0 0 0 0.0897 1.4034 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8414 2.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0.3793 3.3172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1241 0.7483 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4862 1.8207 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8414 3.3172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4517 2.2552 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2310 3.6690 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8345 0.7483 0.0000 C 0 0 1 0 0 0 0 0 0 0.2862 0.1862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0552 1.4138 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4517 3.6655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0517 2.6138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1897 0.2517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7069 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0517 3.3172 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4517 4.3586 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9310 0.2552 0.0000 P 0 0 3 0 0 0 0 0 0 -2.6586 1.1690 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9448 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6103 0.2379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9345 -0.4448 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7690 1.1552 0.0000 P 0 0 3 0 0 0 0 0 0 -3.7690 -0.3172 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7793 1.8345 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4690 1.1655 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7655 -1.7379 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0414 -1.7241 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7759 -2.5621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4655 -1.7241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4379 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8379 -1.7241 0.0000 C 0 0 3 0 0 0 0 0 0 -1.2345 -1.3759 0.0000 C 0 0 3 0 0 0 0 0 0 -1.8241 -2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8621 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6310 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2345 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0276 -1.3759 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6310 -2.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0.5759 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 1.1759 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 1.7793 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 2.3828 -1.3759 0.0000 N 0 0 0 0 0 0 0 0 0 1.7793 -2.4207 0.0000 O 0 0 0 0 0 0 0 0 0 2.9862 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 3.5897 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 4.1931 -1.7241 0.0000 S 0 0 0 0 0 0 0 0 0 4.7931 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 5.3965 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 4.7931 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 6.0000 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 6.6035 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 7.2069 -1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 7.8069 -1.7241 0.0000 O 0 0 0 0 0 0 0 0 0 7.2035 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 23 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 54 56 2 0 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 M END > HMDB01339 > Glutaryl-CoA > SMP00037; SMP00186 $$$$ 2 1 0 0 0 0 0 0 0 0999 V2000 29.6100 -14.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 -14.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 M END > HMDB03125 > Hydrogen peroxide > SMP00008; SMP00036; SMP00070 $$$$ ACD/Labs0704071125 19 19 0 0 1 0 0 0 0 0 1 V2000 28.8575 -5.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7057 -10.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5541 -5.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1612 -9.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5541 -8.2150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 -7.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7057 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8575 -8.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0092 -7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4021 -10.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5541 -9.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7057 -6.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4021 -11.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1612 -8.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5541 -12.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2503 -12.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5541 -13.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2503 -13.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4021 -14.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 7 5 1 6 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > HMDB06344 > Alpha-N-Phenylacetyl-L-glutamine > SMP00126 $$$$ ACD/Labs03270814382D 30 31 0 0 0 0 0 0 0 0 2 V2000 21.2409 -5.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7974 -6.7980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6615 -7.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9691 -7.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4126 -6.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5484 -5.3013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3767 -4.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2181 -9.0629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8332 -8.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1409 -8.3343 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 26.1060 -9.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2745 -8.6144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.0317 -7.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7130 -7.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0779 -5.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9468 -6.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2401 -6.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1552 -5.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4486 -5.9966 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.3638 -5.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8268 -7.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0704 -4.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1202 -7.5816 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.4984 -8.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0352 -6.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 -6.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7917 -9.1667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.1699 -10.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7068 -8.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4135 -7.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 M CHG 1 10 1 M END > HMDB01512 > Thiamin triphosphate > SMP00076 $$$$ ACD/Labs0808061026 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 18 19 0 0 0 M V30 BEGIN ATOM M V30 1 C 17.6246 -9.8148 0 0 M V30 2 C 17.6246 -11.1448 0 0 M V30 3 N 16.4727 -9.1498 0 0 M V30 4 N 16.4727 -11.8098 0 0 M V30 5 C 15.3209 -9.8148 0 0 M V30 6 C 15.3209 -11.1448 0 0 M V30 7 C 14.1692 -9.1498 -0 0 M V30 8 N 13.0174 -9.8149 -0 0 M V30 9 N 14.1692 -11.8097 -0 0 M V30 10 C 13.0175 -11.1448 -0 0 M V30 11 O 14.1813 -7.6114 -0 0 M V30 12 N 11.8739 -12.0181 -0 0 M V30 13 C 18.7765 -9.1497 0 0 M V30 14 C 19.9284 -9.8147 0 0 M V30 15 C 21.0802 -9.1496 0 0 M V30 16 O 22.2323 -9.8147 0 0 M V30 17 O 19.934 -11.0727 0 0 M V30 18 O 18.7802 -7.7076 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 M V30 2 2 3 1 M V30 3 1 4 2 M V30 4 1 5 3 M V30 5 1 6 4 M V30 6 1 7 5 M V30 7 2 6 5 M V30 8 1 8 7 M V30 9 1 9 6 M V30 10 2 10 8 M V30 11 1 10 9 M V30 12 2 11 7 M V30 13 1 12 10 M V30 14 1 14 13 M V30 15 1 15 14 M V30 16 1 16 15 M V30 17 1 1 13 M V30 18 1 17 14 M V30 19 1 18 13 M V30 END BOND M V30 END CTAB M END > HMDB02275 > 7,8-Dihydroneopterin > SMP00005 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 139 8 7 0 0 0 999 V2000 0.0000 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6483 0.0931 0.0000 C 0 0 3 0 0 0 0 0 0 0.6483 0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.0310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3000 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6483 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 -0.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0.6483 0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 M END > HMDB00019 > Alpha-ketoisovaleric acid > SMP00032; SMP00199 $$$$ Dopamine.mol ChemDraw06100516052D 11 11 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 4 11 2 0 M END > HMDB00073 > Dopamine > SMP00006; SMP00012; SMP00170; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00366; SMP00367; SMP00368 $$$$ ACD/Labs07160914452D 30 33 0 0 1 0 0 0 0 0 1 V2000 19.7637 -7.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6118 -8.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7637 -6.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0286 -8.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4600 -7.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6118 -9.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0286 -5.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6118 -5.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9965 -5.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8103 -7.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3082 -8.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4600 -6.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4600 -10.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7637 -10.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4396 -4.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3082 -9.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1564 -7.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3082 -7.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7405 -4.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5496 -3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1564 -10.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0046 -8.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6304 -5.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0046 -9.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9314 -5.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8528 -10.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8213 -6.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1223 -5.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4103 -7.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0122 -6.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 6 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 6 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 22 24 1 0 0 0 0 M END > HMDB12455 > 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane > SMP00035 $$$$ ACD/Labs12030811012D 40 40 0 0 0 0 0 0 0 0 1 V2000 34.5121 -21.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5059 -20.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5215 -19.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5289 -14.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5414 -16.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5528 -19.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5653 -23.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1812 -19.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1907 -16.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2011 -16.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2116 -19.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2239 -21.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5111 -19.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5163 -18.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5205 -16.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5248 -15.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5299 -16.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5362 -18.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5424 -19.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5485 -20.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5538 -21.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5590 -22.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5643 -21.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2343 -21.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 -18.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5746 -19.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2343 -19.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1761 -20.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1854 -18.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1948 -15.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2063 -18.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2187 -20.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2292 -22.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5694 -20.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5694 -18.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2396 -20.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2343 -16.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5746 -21.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5643 -16.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5694 -15.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 28 2 0 0 0 0 14 29 1 0 0 0 0 15 29 2 0 0 0 0 16 30 1 0 0 0 0 17 30 2 0 0 0 0 18 31 1 0 0 0 0 19 31 2 0 0 0 0 20 32 1 0 0 0 0 21 32 2 0 0 0 0 22 33 1 0 0 0 0 23 33 2 0 0 0 0 23 24 1 0 0 0 0 24 34 1 0 0 0 0 25 35 2 0 0 0 0 25 26 1 0 0 0 0 26 36 2 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 2 0 0 0 0 M END > HMDB06816 > 3-hexaprenyl-4-hydroxybenzoic acid > SMP00065 $$$$ ACD/Labs11210815282D 7 6 0 0 1 0 0 0 0 0 1 V2000 24.2517 -14.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5373 -13.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3938 -14.6463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8228 -14.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1083 -14.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8228 -15.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5373 -14.2337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 M END > HMDB02166 > (S)-b-aminoisobutyric acid > SMP00032 $$$$ ACD/Labs12170810272D 38 42 0 0 1 0 0 0 0 0 1 V2000 34.1114 -20.2009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 37.6878 -25.4388 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 38.6911 -28.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0409 -27.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.0371 -29.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0427 -20.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9952 -26.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3804 -24.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7362 -25.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7322 -25.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6394 -25.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6277 -21.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6333 -19.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9669 -30.1201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9669 -31.7296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1546 -29.9248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2886 -31.4248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1546 -32.9248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5798 -20.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5833 -19.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5250 -21.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5305 -19.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8323 -21.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0427 -20.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8101 -22.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2308 -27.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2291 -28.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2803 -27.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2775 -29.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1175 -23.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9730 -26.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0953 -23.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0206 -30.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5505 -30.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0206 -31.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4026 -24.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1546 -31.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2886 -30.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 11 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 26 4 1 1 0 0 0 27 5 1 1 0 0 0 6 24 2 0 0 0 0 7 31 1 0 0 0 0 8 36 1 0 0 0 0 10 36 2 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 29 14 1 6 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 34 2 0 0 0 0 15 35 1 0 0 0 0 16 33 1 0 0 0 0 16 38 2 0 0 0 0 17 37 2 0 0 0 0 17 38 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 1 0 0 0 23 25 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 6 0 0 0 30 32 1 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 35 37 1 0 0 0 0 M END > HMDB04220 > Biotinyl-5'-AMP > SMP00066; SMP00174 $$$$ ACD/Labs11260809132D 11 12 0 0 0 0 0 0 0 0 1 V2000 27.4385 -11.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4385 -13.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3626 -11.5992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1530 -11.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1530 -12.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 -11.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 -12.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8441 -12.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8676 -11.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8676 -13.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3626 -12.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 M END > HMDB04058 > 5,6-Dihydroxyindole > SMP00006 $$$$ ACD/Labs03210811482D 73 76 0 0 1 0 0 0 0 0 1 V2000 23.4034 -18.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4034 -19.5713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7369 -18.2252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.5687 -17.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0704 -19.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0704 -18.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9021 -17.5492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.6280 -23.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7932 -23.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9644 -23.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0573 -19.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3842 -20.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0573 -21.9048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4817 -21.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1281 -20.7544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4817 -19.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4657 -21.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4657 -23.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1326 -21.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1326 -23.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2352 -17.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3717 -18.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2338 -16.2043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3259 -15.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9118 -14.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5636 -14.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1446 -15.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8623 -15.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8609 -14.9274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5814 -17.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1418 -13.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1404 -12.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4241 -13.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8580 -13.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4213 -11.3878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4199 -10.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7008 -9.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6993 -8.2642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9831 -8.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6755 -11.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9482 -11.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1995 -10.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4722 -9.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2148 -18.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0361 -20.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3614 -21.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0133 -21.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0348 -23.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4179 -20.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2984 -23.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2988 -25.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1315 -25.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1319 -27.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9638 -25.2683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7981 -21.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9613 -25.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1273 -25.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1227 -27.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2878 -27.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4576 -27.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4576 -25.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2878 -25.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4153 -21.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1626 -23.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5107 -23.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1916 -24.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1779 -21.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5260 -21.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2069 -23.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5397 -24.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5550 -23.0368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1695 -18.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4204 -20.2887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 7 1 0 0 0 0 18 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 14 1 0 0 0 0 13 17 1 0 0 0 0 1 21 1 6 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 23 1 0 0 0 0 27 28 1 6 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 6 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 33 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 11 44 2 0 0 0 0 12 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 17 49 2 0 0 0 0 18 50 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 9 55 2 0 0 0 0 10 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 57 1 0 0 0 0 19 63 2 0 0 0 0 14 64 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 66 70 2 0 0 0 0 69 71 1 0 0 0 0 16 72 2 0 0 0 0 5 73 1 1 0 0 0 M END > HMDB01980 > Vasopressin > SMP00132; SMP00133; SMP00134; SMP00135; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00322 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 307 10 9 0 0 0 999 V2000 -0.3552 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0.3552 0.2069 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0724 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 1.0724 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7897 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 1.7897 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5069 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 2.5069 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2241 -0.2069 0.0000 N 0 0 0 0 0 0 0 0 0 3.2241 0.2069 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 M END > HMDB01257 > Spermidine > SMP00033 $$$$ 2-Ketobutyric acid.mol ChemDraw06070515522D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 2 0 1 6 1 0 2 7 2 0 M END > HMDB00005 > 2-Ketobutyric acid > SMP00004; SMP00033 $$$$ ISISHOST03240423092D 1 1.00000 0.00000 3322 10 9 0 0 0 999 V2000 0.4310 0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2379 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0.4310 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 1.0862 0.9931 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9931 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0759 -0.1207 0.0000 O 0 0 0 0 0 0 0 0 0 1.0000 -0.1517 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9897 -0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3310 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3241 -1.7138 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 5 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 M END > HMDB01280 > 2-Aminomuconic acid semialdehyde > SMP00063 $$$$ b-Carotene.mol ChemDraw06130516332D 40 41 0 0 0 0 0 0 0 0999 V2000 -7.4983 2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4983 1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0701 1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0701 2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7842 2.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 -2.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4983 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 -0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3142 0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -2.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -1.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3559 2.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 1.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 25 2 0 3 31 1 0 3 32 1 0 26 33 1 0 26 34 1 0 30 35 1 0 5 36 1 0 9 37 1 0 22 38 1 0 18 39 1 0 13 40 1 0 4 5 2 0 M END > HMDB00561 > B-Carotene > SMP00074 $$$$ 32 33 0 0 0 0 0 0 0 0999 V2000 30.9312 -24.9080 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 31.5738 -23.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9184 -25.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7159 -24.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9525 -23.8915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.9427 -22.4135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 33.1628 -25.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7605 -27.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5066 -24.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5525 -22.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7139 -21.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4072 -25.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5066 -26.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2798 -24.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5814 -25.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2798 -27.0405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7159 -27.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0763 -24.9140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8258 -25.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0763 -26.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0001 -25.0366 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 24.8670 -27.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2443 -25.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4265 -26.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.4187 -24.9197 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 41.6572 -25.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8452 -26.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0001 -23.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.4187 -23.5197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9216 -21.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5122 -20.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6898 -19.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 2 0 0 0 9 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 14 18 2 0 0 0 15 19 1 0 0 0 16 20 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 5 7 1 0 0 0 18 20 1 0 0 0 21 28 2 0 0 0 25 29 2 0 0 0 10 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 M CHG 1 1 1 M END > HMDB06865 > 3-Methyl-1-hydroxybutyl-ThPP > SMP00032 $$$$ ISISHOST03240423062D 1 1.00000 0.00000 2314 63 65 0 1 0 999 V2000 -0.3724 2.8310 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6517 1.6517 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5552 2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3690 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8586 1.0172 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2138 2.0586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5552 3.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1517 2.4828 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9621 3.8621 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5483 1.0172 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4586 0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7655 1.6621 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1517 3.8552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7379 2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8966 0.5310 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4000 1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7379 3.5172 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1517 4.5345 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6172 0.5345 0.0000 P 0 0 3 0 0 0 0 0 0 -3.3276 1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5655 1.1793 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2793 0.5172 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6241 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4069 1.4103 0.0000 P 0 0 3 0 0 0 0 0 0 -4.4069 -0.0241 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4034 2.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0897 1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4034 -1.4034 0.0000 P 0 0 3 0 0 0 0 0 0 -3.7000 -1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4172 -2.2069 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0862 -1.3931 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1138 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5276 -1.3931 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6172 -1.0103 0.0000 C 0 0 3 0 0 0 0 0 0 -2.5138 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5138 -0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0276 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6172 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4414 -1.0103 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0276 -2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0.1448 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0.7310 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 1.3207 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 1.9069 -1.0103 0.0000 N 0 0 0 0 0 0 0 0 0 1.3207 -2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 2.4931 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 3.0793 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 3.6690 -1.3483 0.0000 S 0 0 0 0 0 0 0 0 0 4.2552 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 4.8414 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 4.2552 -0.3310 0.0000 O 0 0 0 0 0 0 0 0 0 5.4276 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 6.0138 -1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 7.1862 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 7.1862 -2.0207 0.0000 C 0 0 0 0 0 0 0 0 0 6.6000 -2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 6.0103 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 5.4138 -2.3448 0.0000 C 0 0 0 0 0 0 0 0 0 4.8379 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 4.2414 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 3.6655 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 3.0655 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 23 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 M END > HMDB01521 > Tetradecanoyl-CoA > SMP00051; SMP00052; SMP00054 $$$$ ACD/Labs0703071055 32 35 0 0 1 0 0 0 0 0 1 V2000 21.4601 -14.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1454 -4.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 -10.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 -12.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4803 -12.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3288 -12.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8903 -10.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4803 -10.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1186 -12.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8903 -12.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3288 -10.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6664 -11.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5018 -14.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3036 -9.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 -9.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1078 -14.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8860 -12.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3075 -14.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1289 -11.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8639 -15.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6255 -12.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6047 -8.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6144 -14.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4154 -8.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 -7.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3193 -7.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7322 -6.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4682 -5.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9964 -6.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 -13.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6172 -13.3665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5088 -11.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23 1 1 1 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 1 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 6 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 6 1 6 0 0 0 31 4 1 6 0 0 0 5 32 1 1 0 0 0 M END > HMDB06247 > 25-Hydroxycholesterol > SMP00035 $$$$ Chenodeoxycholic acid glycine conjugate.mol ChemDraw06090516352D 33 36 0 0 0 0 0 0 0 0999 V2000 3.0902 3.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 2.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 2.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 3.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 3.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -3.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -3.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -1.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 0.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -3.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 -3.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -3.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 18 22 1 1 17 23 1 0 14 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 13 27 1 0 27 28 1 0 8 28 1 0 10 28 1 0 28 29 1 1 21 30 2 0 12 31 1 6 6 32 1 6 10 33 1 1 2 21 1 0 M END > HMDB00637 > Chenodeoxycholic acid glycine conjugate > SMP00035 $$$$ ACD/Labs01190918412D 12 11 0 0 1 0 0 0 0 0 1 V2000 10.4247 -6.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7101 -5.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 -10.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -8.9778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 -6.0902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -10.2153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9957 -7.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 -7.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9957 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 -8.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7101 -6.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5667 -9.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 9 5 1 6 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > HMDB00904 > Citrulline > SMP00001; SMP00003; SMP00020; SMP00059; SMP00067; SMP00205; SMP00207 $$$$ ACD/Labs03200816112D 13 13 0 0 0 0 0 0 0 0 1 V2000 17.7918 -18.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7918 -19.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9436 -20.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0954 -19.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0954 -18.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9436 -17.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6400 -20.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9436 -21.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7918 -22.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2473 -17.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2473 -16.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3991 -18.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5509 -17.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > HMDB01490 > Vanylglycol > SMP00006 $$$$ 977 Marvin 02020811122D 2 1 0 0 0 0 999 V2000 1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 M END > HMDB01377 > Oxygen > SMP00008; SMP00036; SMP00070; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131; SMP00355 $$$$ ACD/Labs11210818002D 11 12 0 0 0 0 0 0 0 0 1 V2000 12.1750 -11.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1750 -14.1857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6701 -12.6968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6701 -14.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4605 -12.9481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7460 -14.1857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8895 -12.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8895 -13.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1750 -12.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4605 -13.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1516 -13.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 M END > HMDB00132 > Guanine > SMP00050 $$$$ ACD/Labs09240817492D 49 49 0 0 1 0 0 0 0 0 1 V2000 17.8230 -10.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2821 -8.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2833 -10.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1206 -10.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1326 -8.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9712 -10.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9845 -8.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4328 -10.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1218 -12.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8350 -8.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8260 -6.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4347 -8.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5879 -8.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7383 -8.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7400 -6.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5890 -6.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8903 -8.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0418 -8.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0412 -6.9295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8925 -6.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5907 -4.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7434 -4.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8934 -4.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0469 -4.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1970 -4.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3505 -4.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5006 -4.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6542 -4.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8043 -4.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9578 -4.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1079 -4.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2614 -4.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4115 -4.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5650 -4.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1816 -8.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3451 -8.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4849 -8.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6483 -8.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7882 -9.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9516 -8.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0914 -9.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2549 -8.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3947 -9.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5581 -8.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6980 -9.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8614 -8.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0012 -9.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.1647 -8.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3045 -9.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 5 2 1 0 0 0 0 4 3 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 1 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 6 1 1 1 0 0 0 7 10 1 1 0 0 0 11 10 1 0 0 0 0 2 12 1 1 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 19 18 2 0 0 0 0 20 15 1 0 0 0 0 21 16 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 18 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 M END > HMDB10708 > Galactosylceramide (d18:1/16:0) > SMP00034; SMP00348 $$$$ ACD/Labs12030810452D 53 55 0 0 1 0 0 0 0 0 1 V2000 38.9000 -7.0213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.4959 -6.4872 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.6460 -8.1360 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.9374 -7.8993 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2749 -10.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6043 -7.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8995 -9.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5686 -8.9159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3875 -5.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5090 -5.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7233 -7.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1515 -8.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4828 -7.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4258 -9.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7937 -10.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8661 -7.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4804 -6.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3943 -9.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5976 -6.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1805 -6.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2509 -8.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4830 -6.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5962 -12.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5962 -14.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1858 -11.8961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0340 -13.8911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1858 -15.8861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9485 -8.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5313 -8.0380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0130 -8.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2295 -9.8142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2771 -9.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0093 -10.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3546 -8.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3377 -12.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3723 -13.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3377 -13.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4429 -8.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 -8.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2288 -7.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1858 -14.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9860 -6.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8998 -9.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0340 -12.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7343 -7.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0258 -7.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2398 -8.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3172 -7.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6086 -7.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8227 -7.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1142 -7.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1915 -6.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4055 -7.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 12 40 1 0 0 0 0 15 39 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 51 2 0 0 0 0 22 53 1 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > HMDB06807 > 3-Hydroxypropionyl-CoA > SMP00016 $$$$ ACD/Labs01190914172D 5 4 0 0 1 0 0 0 0 0 1 V2000 26.4207 -11.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7195 -10.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1323 -10.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4207 -12.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1425 -10.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 5 2 0 0 0 0 1 2 1 1 0 0 0 4 1 1 0 0 0 0 M END > HMDB03052 > Lactaldehyde > SMP00060; SMP00196 $$$$ ACD/Labs0622071024 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 5 4 0 0 1 M V30 BEGIN ATOM M V30 1 O 20.3643 -19.0397 0 0 M V30 2 O 22.668 -17.7097 0 0 M V30 3 C 21.5162 -19.7049 0 0 M V30 4 C 21.5162 -21.0349 0 0 M V30 5 C 22.668 -19.0397 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 3 1 CFG=1 M V30 2 2 2 5 M V30 3 1 3 4 M V30 4 1 3 5 M V30 END BOND M V30 END CTAB M END > HMDB06458 > D-Lactaldehyde > SMP00060; SMP00196 $$$$ ACD/Labs06010711432D 14 14 0 0 1 0 0 0 0 0 1 V2000 19.0187 -9.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1707 -5.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3225 -11.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4743 -3.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6260 -5.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3225 -7.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3225 -5.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1707 -7.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4743 -7.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1707 -9.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3225 -9.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4743 -9.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4743 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8669 -9.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 7 2 1 6 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > HMDB00291 > Vanillylmandelic acid > SMP00006 $$$$ 32 35 0 0 1 0 0 0 0 0999 V2000 18.4389 -15.4613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2413 -16.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4447 -14.0886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8272 -15.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0567 -15.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2016 -17.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6353 -13.3979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2355 -13.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3969 -12.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8331 -14.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8835 -16.1694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0450 -14.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0683 -18.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6412 -12.0543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8835 -17.5318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6976 -15.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9406 -14.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8084 -11.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4012 -11.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6976 -18.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5361 -16.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9769 -12.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5361 -17.5318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.1441 -11.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3690 -18.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3055 -12.0719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 25.4669 -11.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2996 -13.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5089 -16.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9803 -13.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6412 -10.7037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9419 -18.7296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 14 18 1 0 0 0 14 19 1 6 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 20 23 1 0 0 0 22 24 1 0 0 0 23 25 1 1 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 15 1 0 0 0 21 23 1 0 0 0 1 29 1 6 0 0 7 30 1 6 0 0 14 31 1 1 0 0 15 32 1 6 0 0 M END > HMDB06841 > 5a-Cholest-8-en-3b-ol > SMP00023 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 443 28 29 0 1 0 999 V2000 2.9414 0.3931 0.0000 N 0 0 3 0 0 0 0 0 0 2.1517 0.1345 0.0000 C 0 0 2 0 0 0 0 0 0 3.5655 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 3.1172 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.5069 0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 1.9103 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 4.3552 0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 3.4000 -0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 3.8966 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0.8310 0.1138 0.0000 C 0 0 1 0 0 0 0 0 0 1.0793 -0.6759 0.0000 C 0 0 1 0 0 0 0 0 0 4.5241 0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0.0448 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0.5897 -1.3414 0.0000 O 0 0 0 0 0 0 0 0 0 5.3103 1.1690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5414 -0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3655 -0.2069 0.0000 P 0 0 3 0 0 0 0 0 0 -2.1897 -0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3690 -1.0310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3690 0.6172 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0172 -0.2034 0.0000 P 0 0 3 0 0 0 0 0 0 -3.8414 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0207 -1.0276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0207 0.6207 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6655 -0.2000 0.0000 P 0 0 3 0 0 0 0 0 0 -4.6690 -1.0241 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4897 -0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6690 0.6241 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 10 13 1 1 0 0 11 14 1 6 0 0 12 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 M END > HMDB01191 > Deoxyuridine triphosphate > SMP00046; SMP00202 $$$$ ACD/Labs08160613422D 40 39 0 0 1 0 0 0 0 0 1 V2000 22.0812 -10.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2251 -11.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3847 -10.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5286 -11.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6881 -10.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8320 -11.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9916 -10.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1355 -11.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2950 -10.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4389 -11.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5984 -10.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7424 -11.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9019 -10.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0458 -11.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2053 -10.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3493 -11.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5088 -10.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6527 -11.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5129 -12.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4003 -9.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5599 -8.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5755 -7.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7005 -9.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8632 -8.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0038 -9.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1665 -8.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3072 -9.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4698 -8.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6105 -9.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8123 -10.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7732 -8.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9138 -9.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0765 -8.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2171 -9.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3798 -8.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5204 -9.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6831 -8.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8237 -9.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9864 -8.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1270 -9.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 4 19 1 1 0 0 0 3 20 1 6 0 0 0 22 21 2 0 0 0 0 20 21 1 0 0 0 0 23 21 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 18 1 0 0 0 0 31 29 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 M END > HMDB04950 > Ceramide (d18:1/18:0) > SMP00034 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 165 37 39 0 1 0 999 V2000 3.1966 -0.9655 0.0000 C 0 0 2 0 0 0 0 0 0 3.7828 0.2552 0.0000 N 0 0 3 0 0 0 0 0 0 2.5828 -0.5172 0.0000 O 0 0 0 0 0 0 0 0 0 2.9759 -1.6655 0.0000 C 0 0 1 0 0 0 0 0 0 3.1379 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 4.4448 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 1.9828 -0.9517 0.0000 C 0 0 1 0 0 0 0 0 0 2.2241 -1.6655 0.0000 C 0 0 1 0 0 0 0 0 0 3.4172 -2.2724 0.0000 O 0 0 0 0 0 0 0 0 0 3.1379 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 2.4862 0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 4.4448 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2690 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 1.7862 -2.2759 0.0000 O 0 0 0 0 0 0 0 0 0 3.7862 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 1.1103 0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 3.7828 2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0.3586 0.0103 0.0000 P 0 0 3 0 0 0 0 0 0 -0.3931 0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0.3586 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0.3552 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1414 0.0103 0.0000 P 0 0 3 0 0 0 0 0 0 -1.8931 0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1414 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1414 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6414 0.0138 0.0000 C 0 0 1 0 0 0 0 0 0 -3.0172 0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0172 -0.6448 0.0000 C 0 0 1 0 0 0 0 0 0 -3.7759 0.6621 0.0000 C 0 0 1 0 0 0 0 0 0 -3.7690 -0.6483 0.0000 C 0 0 2 0 0 0 0 0 0 -2.6414 -1.2931 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1552 0.0034 0.0000 C 0 0 2 0 0 0 0 0 0 -4.1552 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1379 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9034 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7862 1.9621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9069 1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 6 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 2 0 0 0 7 13 1 1 0 0 8 14 1 6 0 0 10 15 1 0 0 0 13 16 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 2 0 0 0 26 23 1 6 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 28 31 1 6 0 0 29 32 1 0 0 0 29 33 1 1 0 0 30 34 1 1 0 0 32 35 1 6 0 0 33 36 1 0 0 0 33 37 2 0 0 0 7 8 1 0 0 0 12 15 1 0 0 0 30 32 1 0 0 0 M END > HMDB00935 > Uridine diphosphate glucuronic acid > SMP00010; SMP00058 $$$$ HMDB03369.mol ChemDraw04030814242D 36 36 0 0 0 0 0 0 0 0999 V2000 1.6500 -0.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 1.2897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 0.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 1.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 2.1022 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 2.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 1.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.6577 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 1.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4857 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -1.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.2002 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7712 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -1.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 2 7 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 8 9 1 0 0 0 7 8 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 13 14 1 0 0 0 6 13 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 18 19 1 0 0 0 5 18 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 23 24 1 0 0 0 4 23 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 28 29 1 0 0 0 3 28 1 0 0 0 1 2 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 2 0 0 0 1 33 1 0 0 0 M END > HMDB03502 > Myo-inositol hexakisphosphate > SMP00011 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1019 42 46 0 0 0 999 V2000 0.6655 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 1.3862 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0655 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0.6655 -0.1103 0.0000 N 0 0 0 0 0 0 0 0 0 1.9207 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 1.4931 -2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7793 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 -0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 2.7414 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 2.2586 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5035 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7793 -0.1103 0.0000 N 0 0 0 0 0 0 0 0 0 1.9276 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 2.3655 -3.3241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0276 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6138 -2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6069 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 1.7069 -3.8310 0.0000 O 0 0 0 0 0 0 0 0 0 3.1310 -3.6414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8517 -0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3828 -2.4931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0172 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 1.9241 2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0.6759 1.3379 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5000 -3.3172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5966 1.3483 0.0000 C 0 0 0 0 0 0 0 0 0 1.3966 2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 2.7483 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0.6793 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2655 -3.6276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8414 -3.8276 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7655 1.3483 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0103 2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 1.5138 3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 3.0655 2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0483 2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7655 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4828 2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8345 2.1724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5897 3.4172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9345 3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 10 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 13 18 1 0 0 0 14 19 1 0 0 0 14 20 2 0 0 0 15 21 1 0 0 0 16 22 1 0 0 0 17 23 1 0 0 0 18 24 2 0 0 0 18 25 1 0 0 0 22 26 1 0 0 0 23 27 1 0 0 0 24 28 1 0 0 0 24 29 1 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 26 32 2 0 0 0 27 33 1 0 0 0 27 34 2 0 0 0 28 35 1 0 0 0 29 36 2 0 0 0 30 37 1 0 0 0 33 38 1 0 0 0 34 39 1 0 0 0 34 40 1 0 0 0 39 41 1 0 0 0 41 42 2 0 0 0 5 8 2 0 0 0 15 17 2 0 0 0 28 30 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 M END > HMDB01097 > Protoporphyrinogen IX > SMP00024; SMP00346 $$$$ 31 32 0 0 0 0 0 0 0 0999 V2000 32.0953 -23.0108 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 32.7359 -21.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0794 -24.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8838 -22.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1103 -21.9974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 32.1068 -20.5240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 34.3200 -23.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 -25.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6782 -23.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7209 -20.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8756 -19.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5605 -24.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6782 -24.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4552 -22.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7311 -23.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4552 -25.1367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8838 -25.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2555 -23.0168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.9716 -23.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2555 -24.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1423 -23.1390 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 26.0499 -25.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3826 -23.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5674 -24.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5534 -23.0224 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 42.7880 -23.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.9786 -24.4201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1423 -21.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.5534 -21.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0919 -19.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9549 -21.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 6 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 2 0 0 0 9 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 13 17 1 0 0 0 14 18 2 0 0 0 15 19 1 0 0 0 16 20 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 5 7 1 0 0 0 18 20 1 0 0 0 21 28 2 0 0 0 25 29 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 M CHG 1 1 1 M END > HMDB06866 > 2-Methyl-1-hydroxypropyl-ThPP > SMP00032 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 564 25 25 0 1 0 999 V2000 -2.1862 0.3724 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1897 -0.4483 0.0000 C 0 0 2 0 0 0 0 0 0 -2.9690 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3517 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9552 -0.7000 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4828 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4414 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2310 1.4172 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6483 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2138 -1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7793 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0.1552 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0793 -0.8517 0.0000 C 0 0 2 0 0 0 0 0 0 0.8552 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0.6276 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0793 -1.6655 0.0000 O 0 0 0 0 0 0 0 0 0 1.5517 0.7034 0.0000 C 0 0 0 0 0 0 0 0 0 1.3310 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 2.2552 1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 2.0448 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 2.9552 0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 2.7414 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 3.6759 1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 2.9621 -0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 3.4517 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 1 6 0 0 6 11 2 0 0 0 9 12 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 16 1 6 0 0 14 17 1 0 0 0 15 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 5 7 1 0 0 0 M END > HMDB01220 > Prostaglandin E2 > SMP00075; SMP00077; SMP00083; SMP00084; SMP00085; SMP00086; SMP00087; SMP00093; SMP00094; SMP00096; SMP00098; SMP00101; SMP00102; SMP00104; SMP00106; SMP00109; SMP00113; SMP00114; SMP00116; SMP00120; SMP00289 $$$$ ACD/Labs07160914372D 31 34 0 0 1 0 0 0 0 0 1 V2000 14.0039 -10.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1557 -10.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3076 -10.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3076 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1557 -8.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0039 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 -10.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6112 -10.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6112 -8.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 -8.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7630 -8.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7630 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6112 -6.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0279 -8.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8097 -7.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0279 -6.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9959 -5.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4389 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7398 -4.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3076 -7.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6298 -5.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9307 -5.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8207 -6.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5490 -4.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1216 -6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4097 -7.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0115 -7.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5326 -4.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7630 -10.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8521 -10.6825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 8 30 1 6 0 0 0 1 31 1 1 0 0 0 M END > HMDB12454 > 3 beta,7 alpha-Dihydroxy-5-cholestenoate > SMP00035; SMP00316 $$$$ Betaine.mol ChemDraw06090516352D 8 7 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.4678 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0553 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3020 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M CHG 2 1 -1 5 1 M END > HMDB00043 > Betaine > SMP00004; SMP00033; SMP00123 $$$$ Malic acid.mol ChemDraw06100516032D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 1 6 2 0 1 7 1 0 5 8 2 0 5 9 1 0 M END > HMDB00744 > Malic acid > SMP00128; SMP00129 $$$$ ACD/Labs11260814012D 1 0 0 0 0 0 0 0 0 0 2 V2000 27.0508 -15.7571 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 1 M END > HMDB00586 > Potassium > SMP00078; SMP00080; SMP00081; SMP00088; SMP00090; SMP00091; SMP00097; SMP00100; SMP00103; SMP00105; SMP00108; SMP00110; SMP00115; SMP00118; SMP00121; SMP00122; SMP00132; SMP00133; SMP00134; SMP00135; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246; SMP00323; SMP00324; SMP00325; SMP00326; SMP00327; SMP00328; SMP00329; SMP00330; SMP00331; SMP00332; SMP00359; SMP00375; SMP00376; SMP00377; SMP00378; SMP00379; SMP00380; SMP00381; SMP00382; SMP00392; SMP00393; SMP00394; SMP00395; SMP00396; SMP00397; SMP00398; SMP00399; SMP00400; SMP00401; SMP00402; SMP00403; SMP00404 $$$$ ACD/Labs01200910102D 36 39 0 0 0 0 0 0 0 0 1 V2000 26.9197 -19.8564 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 -19.7095 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.8285 -21.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7922 -19.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7346 -20.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2307 -19.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2513 -20.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1325 -21.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9173 -21.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0942 -20.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6501 -19.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5879 -19.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4034 -20.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4359 -19.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6779 -18.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0041 -20.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7872 -22.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7872 -23.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2920 -22.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5775 -23.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2920 -24.6638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0457 -20.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5596 -20.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 -20.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0434 -21.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4982 -20.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6857 -20.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5155 -19.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5060 -20.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8429 -20.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7624 -19.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0065 -22.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2686 -23.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0065 -23.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2920 -23.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5775 -22.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 28 1 0 0 0 0 6 30 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 10 31 1 0 0 0 0 11 30 1 0 0 0 0 17 25 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 33 2 0 0 0 0 18 34 1 0 0 0 0 19 32 2 0 0 0 0 19 36 1 0 0 0 0 20 35 1 0 0 0 0 20 36 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 M END > HMDB01178 > Adenosine diphosphate ribose > SMP00050 $$$$ ACD/Labs12170810452D 12 11 0 0 0 0 0 0 0 0 1 V2000 30.4298 -29.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7153 -28.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8588 -28.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2877 -24.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8588 -24.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5733 -25.7835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8588 -26.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8588 -27.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1444 -27.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5733 -24.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4298 -28.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1444 -28.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 11 12 1 0 0 0 0 M END > HMDB04225 > 2-Oxoarginine > SMP00036 $$$$ ACD/Labs01200922182D 8 8 0 0 0 0 0 0 0 0 1 V2000 12.4177 -7.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8593 -6.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7941 -7.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4615 -6.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2066 -5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3816 -5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2462 -6.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1267 -6.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 M END > HMDB01301 > 1-Pyrroline-5-carboxylic acid > SMP00020; SMP00072; SMP00207 $$$$ ISISHOST03240423072D 1 1.00000 0.00000 2729 14 14 0 1 0 999 V2000 -1.4379 0.8379 0.0000 P 0 0 3 0 0 0 0 0 0 -0.6828 0.8345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1862 0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4345 1.5862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4414 0.0862 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5310 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1828 -0.1345 0.0000 C 0 0 2 0 0 0 0 0 0 0.4103 -0.8517 0.0000 C 0 0 2 0 0 0 0 0 0 0.7828 0.3034 0.0000 O 0 0 0 0 0 0 0 0 0 1.1621 -0.8517 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0345 -1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 1.3966 -0.1345 0.0000 C 0 0 2 0 0 0 0 0 0 1.6035 -1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 2.2103 0.2897 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 7 6 1 1 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 11 1 6 0 0 9 12 1 0 0 0 10 13 1 6 0 0 12 14 1 1 0 0 10 12 1 0 0 0 M END > HMDB01128 > 5-Phosphoribosylamine > SMP00050; SMP00072 $$$$ ACD/Labs01200909562D 54 56 0 0 0 0 0 0 0 0 1 V2000 26.0583 -17.7878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7810 -17.4565 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.3554 -18.4792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.7767 -18.3324 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2642 -19.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2279 -18.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1704 -19.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6870 -18.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3341 -16.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1688 -16.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0237 -17.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5299 -18.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3932 -18.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8391 -19.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7892 -19.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8716 -17.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1136 -17.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4399 -19.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2878 -17.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1307 -17.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8962 -18.9453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9011 -17.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2229 -20.9728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2229 -22.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7277 -20.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0132 -22.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7277 -23.2867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1258 -18.7123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9686 -18.4184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4814 -18.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9954 -19.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2656 -19.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4791 -20.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9340 -18.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4423 -21.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7044 -21.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4423 -22.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9512 -18.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7044 -18.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1982 -18.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7277 -22.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2882 -17.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6144 -19.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0132 -21.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3727 -18.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7941 -18.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5472 -18.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2155 -18.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6368 -17.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3900 -18.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4797 -17.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8114 -18.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2328 -17.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3949 -16.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 52 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 34 1 0 0 0 0 12 40 1 0 0 0 0 15 39 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 52 2 0 0 0 0 22 53 1 0 0 0 0 23 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 35 37 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 M END > HMDB01052 > (S)-3-Hydroxyisobutyryl-CoA > SMP00032 $$$$ ACD/Labs03310812062D 10 9 0 0 0 0 0 0 0 0 1 V2000 9.9460 -14.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2378 -15.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0247 -15.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 -15.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8901 -16.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0747 -16.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9845 -14.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7428 -14.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3165 -15.8166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5296 -15.2716 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 M END > HMDB01112 > D-Glyceraldehyde 3-phosphate > SMP00031; SMP00040; SMP00064; SMP00124; SMP00128; SMP00355 $$$$ ACD/Labs0920061613 20 19 0 0 0 0 0 0 0 0 1 V2000 8.6434 -11.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7952 -11.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9470 -11.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0988 -11.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2506 -11.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4025 -11.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5543 -11.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7061 -11.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8579 -11.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0097 -11.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1615 -11.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3133 -11.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4651 -11.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6170 -11.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7688 -11.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7952 -9.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6170 -9.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9206 -11.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0097 -9.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4025 -9.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 2 1 0 0 0 0 17 14 1 0 0 0 0 18 15 2 0 0 0 0 19 10 1 0 0 0 0 20 6 1 0 0 0 0 M END > HMDB01958 > Pristanal > SMP00030 $$$$ ACD/Labs11210818532D 8 7 0 0 0 0 0 0 0 0 1 V2000 11.8291 -13.0248 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5436 -12.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 -13.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4166 -12.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2416 -13.7393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6871 -13.0248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2581 -13.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9725 -12.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > HMDB00224 > O-Phosphoethanolamine > SMP00034 $$$$ 15 15 0 0 0 0 0 0 0 0999 V2000 20.3046 -16.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5237 -15.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3046 -17.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0792 -15.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7491 -16.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5237 -14.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0856 -18.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5237 -18.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8536 -16.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9552 -15.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8665 -17.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1936 -16.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9111 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1870 -17.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3426 -15.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 7 11 2 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 9 11 1 0 0 0 M END > HMDB00978 > 4-(2-Aminophenyl)-2,4-dioxobutanoic acid > SMP00063 $$$$ Guanidoacetic acid.mol ChemDraw06100516052D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 5 6 1 0 6 7 2 0 6 8 1 0 2 5 1 0 M END > HMDB00128 > Guanidoacetic acid > SMP00004; SMP00020; SMP00188; SMP00207; SMP00362 $$$$ 3-Methoxytyramine.mol ChemDraw06080515562D 12 12 0 0 0 0 0 0 0 0999 V2000 2.5006 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 4 10 1 0 11 12 1 0 6 11 1 0 M END > HMDB00022 > 3-Methoxytyramine > SMP00006 $$$$ ISISHOST03240423052D 1 1.00000 0.00000 1812 10 9 0 0 0 999 V2000 -1.1655 0.0414 0.0000 N 0 3 3 0 0 0 0 0 0 -0.4655 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5690 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9724 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0.2345 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0.9345 -0.3655 0.0000 O 0 0 0 0 0 0 0 0 0 1.6345 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 2.3345 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 1.6345 0.8483 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 M CHG 1 1 1 M END > HMDB00895 > Acetylcholine > SMP00025; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 253 6 5 0 1 0 999 V2000 0.3586 -0.2034 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3586 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0.3586 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 1.0759 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3586 1.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0759 -0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 2 0 0 0 M END > HMDB01311 > D-Lactic acid > SMP00060; SMP00196 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4576 23 23 0 1 0 999 V2000 1.7069 0.1655 0.0000 C 0 0 2 0 0 0 0 0 0 1.7069 -0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 2.4241 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0.9897 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 2.4241 -1.0759 0.0000 C 0 0 1 0 0 0 0 0 0 0.9931 -1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 3.1414 0.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0.2759 0.1655 0.0000 O 0 0 0 0 0 0 0 0 0 3.1414 -0.6655 0.0000 C 0 0 2 0 0 0 0 0 0 2.4276 -1.9035 0.0000 O 0 0 0 0 0 0 0 0 0 3.8621 0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4379 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 3.8552 -1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1517 0.1655 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8690 0.5759 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1517 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5828 0.1621 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8690 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2966 0.5759 0.0000 C 0 0 1 0 0 0 0 0 0 -2.5828 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0103 0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2966 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7241 0.5724 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 1 0 0 7 11 1 6 0 0 8 12 1 0 0 0 9 13 1 6 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 6 0 0 15 17 1 0 0 0 15 18 1 6 0 0 17 19 1 0 0 0 17 20 1 6 0 0 19 21 1 0 0 0 19 22 1 1 0 0 21 23 1 0 0 0 7 9 1 0 0 0 M END > HMDB06791 > Melibiitol > SMP00043 $$$$ ACD/Labs11210816232D 32 34 0 0 1 0 0 0 0 0 1 V2000 17.1703 -10.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3093 -9.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4606 -12.0522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1607 -8.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7318 -8.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 -11.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0285 -11.2327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4609 -12.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2845 -12.0656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 -13.7442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2845 -13.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 -12.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 -13.7442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7414 -10.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7382 -9.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4511 -9.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3124 -10.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5995 -11.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4574 -11.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1738 -12.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7448 -12.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6027 -12.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8835 -10.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8898 -12.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1706 -11.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0319 -12.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4479 -8.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5469 -12.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5469 -13.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0319 -13.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 -12.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 -13.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 5 27 2 0 0 0 0 6 31 2 0 0 0 0 14 7 1 1 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 26 1 0 0 0 0 9 28 2 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 11 29 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 26 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 M END > HMDB00121 > Folic acid > SMP00005; SMP00053 $$$$ ISISHOST03240423052D 1 1.00000 0.00000 1638 78 84 0 1 0 999 V2000 4.5069 -2.2448 0.0000 C 0 0 3 0 0 0 0 0 0 4.0552 -1.9862 0.0000 C 0 0 1 0 0 0 0 0 0 4.9931 -1.9897 0.0000 C 0 0 1 0 0 0 0 0 0 4.5172 -2.8000 0.0000 C 0 0 1 0 0 0 0 0 0 4.0586 -1.4448 0.0000 C 0 0 3 0 0 0 0 0 0 3.1103 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 5.4621 -2.2621 0.0000 C 0 0 3 0 0 0 0 0 0 4.9966 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 4.9862 -3.0793 0.0000 C 0 0 0 0 0 0 0 0 0 4.0241 -3.0759 0.0000 O 0 0 0 0 0 0 0 0 0 3.5862 -1.1690 0.0000 C 0 0 3 0 0 0 0 0 0 4.5241 -1.1759 0.0000 C 0 0 2 0 0 0 0 0 0 4.0586 -0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 3.1138 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 5.4586 -2.8034 0.0000 C 0 0 3 0 0 0 0 0 0 5.9345 -1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 5.4621 -1.6965 0.0000 C 0 0 0 0 0 0 0 0 0 3.5897 -0.6034 0.0000 C 0 0 3 0 0 0 0 0 0 4.9207 -0.6414 0.0000 O 0 0 0 0 0 0 0 0 0 5.9276 -3.0828 0.0000 C 0 0 0 0 0 0 0 0 0 6.4069 -2.2690 0.0000 C 0 0 0 0 0 0 0 0 0 3.1034 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 3.9862 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 6.4035 -2.8103 0.0000 C 0 0 1 0 0 0 0 0 0 2.6103 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 6.8897 -3.0931 0.0000 O 0 0 0 0 0 0 0 0 0 2.1241 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 1.6345 -0.5931 0.0000 S 0 0 0 0 0 0 0 0 0 2.1172 0.2172 0.0000 O 0 0 0 0 0 0 0 0 0 1.1483 -0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0.1690 -0.3103 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3207 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8069 -0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3207 -1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2966 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7862 -0.3138 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2759 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7621 -0.3138 0.0000 C 0 0 3 0 0 0 0 0 0 -2.2759 -1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2517 -0.5931 0.0000 C 0 0 3 0 0 0 0 0 0 -2.7621 0.2517 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7414 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2586 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2621 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2276 -0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8138 -0.6034 0.0000 P 0 0 3 0 0 0 0 0 0 -4.8172 0.5448 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8241 -1.2724 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3828 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8172 1.7414 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9172 1.7517 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8138 2.3103 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3862 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1448 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6172 1.9483 0.0000 C 0 0 2 0 0 0 0 0 0 -2.4379 1.4103 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1586 2.2793 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8621 1.4103 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7276 1.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6897 1.9414 0.0000 C 0 0 2 0 0 0 0 0 0 -1.5310 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3276 1.0103 0.0000 P 0 0 3 0 0 0 0 0 0 -1.4586 2.9207 0.0000 N 0 0 3 0 0 0 0 0 0 -3.2828 1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8793 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3310 0.4414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4448 2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4552 3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4448 3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9379 2.6345 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9483 3.7793 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9379 3.7759 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4276 2.9207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4276 3.4931 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9414 4.3379 0.0000 N 0 0 0 0 0 0 0 0 0 4.0586 -2.5483 0.0000 H 0 0 0 0 0 0 0 0 0 4.9931 -2.5517 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 1 1 0 0 5 11 1 0 0 0 5 12 1 0 0 0 5 13 1 0 0 0 6 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 11 18 1 0 0 0 12 19 1 1 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 20 24 1 0 0 0 22 25 1 0 0 0 24 26 1 1 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 2 0 0 0 34 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 40 2 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 41 43 1 0 0 0 41 44 1 0 0 0 41 45 1 0 0 0 43 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 2 0 0 0 48 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 2 0 0 0 52 55 1 0 0 0 56 55 1 1 0 0 56 57 1 0 0 0 56 58 1 0 0 0 57 59 1 0 0 0 57 60 1 6 0 0 58 61 1 0 0 0 59 62 1 6 0 0 60 63 1 0 0 0 61 64 1 1 0 0 63 65 1 0 0 0 63 66 1 0 0 0 63 67 2 0 0 0 64 68 1 0 0 0 64 69 1 0 0 0 68 70 2 0 0 0 68 71 1 0 0 0 69 72 2 0 0 0 70 73 1 0 0 0 71 74 2 0 0 0 73 75 2 0 0 0 73 76 1 0 0 0 8 12 1 0 0 0 9 15 1 0 0 0 11 14 1 0 0 0 21 24 1 0 0 0 59 61 1 0 0 0 70 72 1 0 0 0 74 75 1 0 0 0 2 77 1 1 0 0 3 78 1 1 0 0 M END > HMDB01374 > Choloyl-CoA > SMP00035 $$$$ 7-Dehydrocholesterol.mol ChemDraw06090516352D 30 33 0 0 0 0 0 0 0 0999 V2000 -2.3522 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 2.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 3.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -3.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -2.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -2.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 13 20 1 1 12 21 1 0 9 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 8 25 1 0 25 26 1 0 3 26 1 0 5 26 1 0 26 27 1 1 1 28 1 1 25 29 1 6 9 30 1 6 M END > HMDB00032 > 7-Dehydrocholesterol > SMP00023; SMP00389 $$$$ ACD/Labs09090816102D 68 68 0 0 1 0 0 0 0 0 1 V2000 31.9485 -8.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9351 -6.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3883 -7.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8410 -6.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8101 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3707 -7.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0816 -7.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0501 -7.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1119 -8.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0168 -7.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2184 -6.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3778 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7893 -7.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8180 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8468 -7.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7605 -7.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8756 -7.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7316 -7.4025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.4944 -8.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7526 -6.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9988 -9.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7094 -9.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 38.6539 -8.5642 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 38.6539 -9.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.6279 -7.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.7361 -8.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5332 -6.6570 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 39.4656 -5.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.3999 -6.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7235 -7.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4468 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7504 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9022 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0540 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2058 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3576 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5094 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6612 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8130 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9648 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1166 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2684 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4202 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5720 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7238 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7238 -5.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5698 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7216 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8734 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0253 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1771 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3289 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4807 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6325 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7843 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9361 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0880 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2398 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3916 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5434 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6952 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 -11.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 1 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 7 1 0 0 0 0 14 21 1 6 0 0 0 14 22 1 1 0 0 0 23 9 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 10 27 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 17 1 0 0 0 0 46 47 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 21 1 0 0 0 0 67 68 2 0 0 0 0 M END > HMDB10042 > PIP2(16:0/20:3(8Z,11Z,14Z)) > SMP00083; SMP00084; SMP00087; SMP00096; SMP00106; SMP00116; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00367; SMP00368 $$$$ Sialyllactose.mol ChemDraw06080509262D 13 14 0 0 0 0 0 0 0 0999 V2000 2.2339 0.6269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -0.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -1.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 -0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -0.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 1.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -0.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 4 13 1 0 0 0 7 13 1 0 0 0 M END > HMDB00259 > Serotonin > SMP00063; SMP00309; SMP00311; SMP00312 $$$$ ACD/Labs11200809562D 66 68 0 0 1 0 0 0 0 0 1 V2000 32.0724 -7.2874 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6685 -6.7533 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.8186 -8.4020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.1099 -8.1653 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.4475 -10.7488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7769 -7.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 -10.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7411 -9.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 -5.8615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5602 -5.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8958 -7.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 -7.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5984 -9.4795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3241 -8.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0387 -7.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9663 -10.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6530 -6.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5668 -9.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7701 -6.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7146 -8.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3529 -6.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4233 -9.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7688 -12.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7688 -14.5622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -12.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 -14.1571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -16.1520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1210 -8.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7036 -8.3039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1855 -9.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4019 -10.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4499 -9.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1818 -11.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5271 -8.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5103 -12.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5449 -13.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5103 -14.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -14.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6154 -8.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8294 -9.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4013 -7.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 -12.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1585 -7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0723 -9.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4521 -6.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5295 -6.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.2380 -6.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7435 -6.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9068 -8.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1607 -7.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8209 -5.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9466 -6.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0349 -6.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8693 -7.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1121 -5.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6552 -6.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.3263 -6.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1982 -7.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4122 -8.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5779 -7.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4037 -5.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3638 -7.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4896 -7.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2865 -7.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 -7.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9951 -8.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 64 1 0 0 0 0 1 66 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 14 41 1 0 0 0 0 16 40 1 0 0 0 0 19 49 2 0 0 0 0 20 60 2 0 0 0 0 21 63 2 0 0 0 0 22 64 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 42 1 0 0 0 0 26 38 1 0 0 0 0 26 42 2 0 0 0 0 27 38 1 0 0 0 0 28 49 1 0 0 0 0 28 58 1 0 0 0 0 29 63 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 40 49 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 50 1 0 0 0 0 48 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 58 59 1 0 0 0 0 59 63 1 0 0 0 0 60 62 1 0 0 0 0 62 64 1 0 0 0 0 65 66 1 0 0 0 0 M END > HMDB06402 > 3-Oxohexadecanoyl-CoA > SMP00051; SMP00054 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 430 14 14 0 1 0 999 V2000 0.0897 0.1828 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1379 -0.5241 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5310 0.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0.8069 0.4103 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8966 -0.5241 0.0000 C 0 0 1 0 0 0 0 0 0 0.3069 -1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1345 0.1931 0.0000 C 0 0 1 0 0 0 0 0 0 1.5552 0.4138 0.0000 P 0 0 3 0 0 0 0 0 0 -1.3276 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8448 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 2.3034 0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 1.5517 1.1655 0.0000 O 0 0 0 0 0 0 0 0 0 1.5552 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2966 -0.1793 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 1 6 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 6 0 0 7 10 1 1 0 0 8 11 1 0 0 0 8 12 1 0 0 0 8 13 2 0 0 0 10 14 1 0 0 0 5 7 1 0 0 0 M END > HMDB01489 > Ribose 1-phosphate > SMP00031 $$$$ ACD/Labs01190910212D 10 9 0 0 1 0 0 0 0 0 1 V2000 21.2941 -15.7843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5797 -14.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8652 -18.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1507 -15.3718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4362 -18.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8652 -16.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8652 -15.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1507 -17.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5797 -15.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1507 -17.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 7 4 1 6 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > HMDB00641 > L-Glutamine > SMP00001; SMP00009; SMP00019; SMP00046; SMP00050; SMP00059; SMP00072; SMP00126; SMP00205 $$$$ 20 19 0 0 0 0 0 0 0 0999 V2000 19.6958 -19.0132 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.9050 -19.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4808 -19.7142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.1142 -19.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3234 -19.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5386 -19.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7478 -19.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9511 -19.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7418 -21.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6967 -17.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4647 -16.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2581 -17.6233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.0776 -16.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8651 -17.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6527 -16.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4403 -17.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2278 -16.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0154 -17.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0783 -15.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2278 -15.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 13 19 2 0 0 0 17 20 2 0 0 0 M END > HMDB06832 > S-Glutaryldihydrolipoamide > SMP00037; SMP00186 $$$$ ACD/Labs01200910072D 25 25 0 0 1 0 0 0 0 0 1 V2000 24.7199 -20.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0695 -18.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6174 -16.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3589 -20.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8005 -18.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9499 -19.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6174 -18.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2049 -19.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2848 -19.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0299 -19.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1653 -18.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6174 -17.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5522 -19.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3318 -17.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3318 -16.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7675 -19.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0463 -16.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0463 -15.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1544 -19.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7609 -14.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3698 -19.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7609 -14.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7567 -20.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4753 -13.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9720 -19.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 9 2 1 6 0 0 0 15 3 1 1 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 6 0 0 0 7 9 1 0 0 0 0 7 12 1 1 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > HMDB01139 > Prostaglandin F2a > SMP00075; SMP00077; SMP00083; SMP00084; SMP00085; SMP00086; SMP00087; SMP00093; SMP00094; SMP00096; SMP00098; SMP00101; SMP00102; SMP00104; SMP00106; SMP00109; SMP00113; SMP00114; SMP00116; SMP00120; SMP00289 $$$$ Glutamic acid.mol ChemDraw06100516052D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 1 9 2 0 1 10 1 0 M END > HMDB00148 > L-Glutamic acid > SMP00009; SMP00013; SMP00015; SMP00019; SMP00020; SMP00044; SMP00055; SMP00059; SMP00072; SMP00127; SMP00129; SMP00136; SMP00189; SMP00207; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ ACD/Labs11240814572D 28 28 0 0 1 0 0 0 0 0 1 V2000 26.5672 -10.1114 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.4252 -8.4614 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.2817 -12.1740 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.8541 -10.1114 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.7106 -8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2817 -9.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1396 -9.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2817 -11.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1547 -9.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8527 -10.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0127 -7.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1396 -8.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2817 -12.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2666 -9.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5686 -10.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4567 -12.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1396 -11.3489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7106 -12.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -9.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9797 -10.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4416 -10.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1067 -12.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7106 -9.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9962 -10.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9962 -10.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4252 -10.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4252 -10.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7106 -11.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 20 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 21 2 0 0 0 0 23 5 1 6 0 0 0 24 6 1 1 0 0 0 26 7 1 1 0 0 0 25 8 1 6 0 0 0 27 17 1 1 0 0 0 28 18 1 1 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > HMDB03848 > D-Myo-inositol 3,4,5,6-tetrakisphosphate > SMP00011 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 98 52 54 0 1 0 999 V2000 0.9690 3.0621 0.0000 N 0 0 3 0 0 0 0 0 0 0.6931 1.3069 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3345 3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0.9793 3.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0.0759 1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0.4690 0.6034 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3345 3.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9931 2.6759 0.0000 N 0 0 0 0 0 0 0 0 0 0.3207 4.2000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5379 1.3172 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2966 0.6034 0.0000 C 0 0 1 0 0 0 0 0 0 0.9103 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9931 4.1931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6414 3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2379 1.5379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6828 0.0655 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6414 3.8172 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9931 4.9448 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2655 1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4793 0.0690 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4621 1.0414 0.0000 P 0 0 3 0 0 0 0 0 0 -1.4241 0.7828 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2138 0.0517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4862 -0.6828 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4621 -0.5483 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4724 1.7724 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2138 1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4552 -2.0759 0.0000 P 0 0 3 0 0 0 0 0 0 -2.6207 -2.0759 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4690 -2.9621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1517 -2.0793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0276 -1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3793 -2.0621 0.0000 C 0 0 3 0 0 0 0 0 0 -0.7310 -1.6862 0.0000 C 0 0 3 0 0 0 0 0 0 -1.3931 -2.6483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3897 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0793 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7310 -0.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0.5690 -1.6862 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0793 -2.8103 0.0000 O 0 0 0 0 0 0 0 0 0 1.2172 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 1.8690 -1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 2.5172 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 3.1655 -1.6862 0.0000 N 0 0 0 0 0 0 0 0 0 2.5172 -2.8103 0.0000 O 0 0 0 0 0 0 0 0 0 3.8172 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 4.4655 -1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 5.1172 -2.0621 0.0000 S 0 0 0 0 0 0 0 0 0 5.7655 -1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 6.4138 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 5.7655 -0.9345 0.0000 O 0 0 0 0 0 0 0 0 0 7.0655 -1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01275 > Propionyl-CoA > SMP00016; SMP00030; SMP00032 $$$$ 6436082 -OEChem-02090913472D 27 27 0 0 0 0 0 0 0999 V2000 9.9282 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$ > HMDB06218 > 9-cis-Retinal > SMP00074 $$$$ ACD/Labs0704071100 33 36 0 0 1 0 0 0 0 0 1 V2000 28.1926 -8.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0773 -8.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1926 -6.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4235 -8.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9673 -8.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0717 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3192 -6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0773 -6.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 -5.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4235 -6.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8408 -8.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9673 -6.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9673 -10.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3192 -5.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8408 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7309 -8.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8296 -7.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4569 -4.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1759 -4.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7309 -10.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6155 -8.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5946 -5.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6155 -10.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7322 -4.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4891 -10.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8752 -5.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0129 -4.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8697 -6.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 -9.5723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0662 -7.6134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9562 -9.5447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.0270 -5.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2386 -10.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 1 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 15 2 0 0 0 0 21 23 1 0 0 0 0 1 29 1 6 0 0 0 2 30 1 1 0 0 0 5 31 1 6 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 26 32 1 0 0 0 0 6 33 1 6 0 0 0 M END > HMDB06280 > 7-a,25-Dihydroxycholesterol > SMP00035 $$$$ Untitled Document-2 ChemDraw06190711192D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.5690 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -0.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 0.5364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -0.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -1.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 0.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 0.5834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 1.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 -0.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 0.9157 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 1.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 1.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 1 6 1 1 4 7 1 1 3 8 1 1 2 9 1 6 6 10 1 0 7 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 12 15 1 0 11 16 1 0 16 17 2 0 16 18 1 0 16 19 1 0 M END > HMDB01058 > Fructose 1,6-bisphosphate > SMP00031; SMP00040; SMP00064; SMP00128 $$$$ ACD/Labs0331081817 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 23 23 0 0 0 M V30 BEGIN ATOM M V30 1 O 27.6874 -4.9219 0 0 M V30 2 O 34.1115 -6.7387 0 0 M V30 3 O 32.9596 -4.7436 0 0 M V30 4 C 28.3525 -6.0738 0 0 M V30 5 C 27.0224 -6.0738 0 0 M V30 6 C 29.5043 -6.7387 0 0 M V30 7 C 25.8707 -6.7387 0 0 M V30 8 C 30.6562 -6.0738 0 0 M V30 9 C 24.7189 -6.0738 0 0 M V30 10 C 31.8078 -6.7387 0 0 M V30 11 C 23.5671 -6.7387 0 0 M V30 12 C 32.9596 -6.0738 0 0 M V30 13 C 23.5671 -8.0687 0 0 M V30 14 C 22.4152 -8.7337 0 0 M V30 15 C 27.0224 -12.7236 0 0 M V30 16 C 28.1744 -12.0586 0 0 M V30 17 C 25.8707 -12.0586 0 0 M V30 18 C 29.326 -12.7236 0 0 M V30 19 C 22.4152 -10.0636 0 0 M V30 20 C 23.5671 -10.7286 0 0 M V30 21 C 24.7189 -12.7236 0 0 M V30 22 C 23.5671 -12.0586 0 0 M V30 23 C 29.326 -14.0537 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 4 M V30 2 1 1 5 M V30 3 1 2 12 M V30 4 2 3 12 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 7 M V30 8 1 6 8 M V30 9 1 7 9 M V30 10 1 8 10 M V30 11 2 9 11 M V30 12 1 10 12 M V30 13 1 11 13 M V30 14 1 13 14 M V30 15 2 14 19 M V30 16 1 15 16 M V30 17 1 15 17 M V30 18 1 16 18 M V30 19 1 17 21 M V30 20 1 18 23 M V30 21 1 19 20 M V30 22 1 20 22 M V30 23 2 21 22 M V30 END BOND M V30 END CTAB M END > HMDB02190 > 5,6-Epoxy-8,11,14-eicosatrienoic acid > SMP00075 $$$$ ACD/Labs11060813572D 36 39 0 0 1 0 0 0 0 0 1 V2000 28.2208 -14.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5322 -17.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4769 -15.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4409 -12.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0299 -13.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5510 -11.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2906 -17.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5089 -18.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4849 -18.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6367 -17.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6367 -20.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9404 -20.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9404 -16.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2629 -10.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0720 -9.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9199 -14.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 -10.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7885 -19.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4849 -19.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5089 -16.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2440 -17.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9404 -17.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0922 -19.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0922 -15.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0922 -18.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7885 -18.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2440 -16.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6739 -8.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3331 -20.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2440 -20.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0922 -14.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5815 -6.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6047 -8.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7031 -6.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4830 -8.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5931 -7.1635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 26 2 1 1 0 0 0 27 3 1 1 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 6 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 6 0 0 0 24 31 1 1 0 0 0 24 27 1 0 0 0 0 32 36 1 0 0 0 0 33 36 2 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 M END > HMDB06888 > 5b-Cyprinol sulfate > SMP00035 $$$$ ACD/Labs11180815192D 54 56 0 0 1 0 0 0 0 0 1 V2000 20.9180 -4.9743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.0863 -10.8952 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.1466 -11.8532 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.8281 -12.5482 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.8930 -11.0682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2797 -10.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4002 -12.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 -13.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2592 -10.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3615 -12.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6488 -12.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7433 -11.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8596 -10.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9098 -15.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9743 -14.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9134 -11.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9317 -11.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0075 -12.6330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7123 -8.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5917 -6.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5583 -5.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3525 -8.6334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2319 -6.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7067 -18.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2019 -15.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2019 -17.0432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9923 -16.7918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7067 -15.5543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2194 -9.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4127 -9.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1717 -5.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0261 -9.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9783 -5.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0989 -7.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2069 -12.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2922 -7.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3923 -8.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0465 -10.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4109 -3.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7975 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4581 -14.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4604 -13.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2432 -14.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2446 -13.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1591 -8.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0386 -6.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1113 -4.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8578 -4.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0511 -3.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7067 -17.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4212 -15.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4212 -16.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6834 -16.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9923 -15.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 47 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 2 0 0 0 0 6 32 1 0 0 0 0 7 35 1 0 0 0 0 44 8 1 1 0 0 0 13 30 1 0 0 0 0 43 14 1 1 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 19 45 2 0 0 0 0 20 46 2 0 0 0 0 21 47 2 0 0 0 0 22 34 1 0 0 0 0 22 45 1 0 0 0 0 23 33 1 0 0 0 0 23 46 1 0 0 0 0 24 50 1 0 0 0 0 41 25 1 6 0 0 0 25 51 1 0 0 0 0 25 53 1 0 0 0 0 26 52 1 0 0 0 0 26 53 2 0 0 0 0 27 50 1 0 0 0 0 27 54 2 0 0 0 0 28 51 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 34 36 1 0 0 0 0 42 35 1 6 0 0 0 36 46 1 0 0 0 0 39 48 1 0 0 0 0 40 49 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 44 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 50 52 2 0 0 0 0 51 52 1 0 0 0 0 M END > HMDB02054 > Tiglyl-CoA > SMP00032 $$$$ ACD/Labs0731061423 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 18 0 0 0 M V30 BEGIN ATOM M V30 1 C 12.3216 -6.7816 0 0 M V30 2 C 13.6718 -9.1201 0 0 M V30 3 C 16.0103 -7.77 0 0 M V30 4 C 18.3488 -9.1201 0 0 M V30 5 N 20.6873 -7.77 0 0 M V30 6 C 23.0259 -9.1201 0 0 M V30 7 C 25.3644 -7.77 0 0 M V30 8 C 27.7029 -9.1201 0 0 M V30 9 C 11.3333 -10.4702 0 0 M V30 10 C 15.0219 -11.4586 0 0 M V30 11 O 16.0103 -5.0697 0 0 M V30 12 O 18.3488 -11.8204 0 0 M V30 13 O 30.0414 -7.77 0 0 M V30 14 O 27.7029 -11.8204 0 0 M V30 15 O 9.6214 -6.7816 0 0 M V30 16 P 8.2712 -4.4431 0 0 M V30 17 O 10.6097 -3.0929 0 0 M V30 18 O 6.9211 -2.1046 0 0 M V30 19 O 5.9327 -5.7932 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 M V30 2 1 3 2 M V30 3 1 4 3 M V30 4 1 5 4 M V30 5 1 6 5 M V30 6 1 7 6 M V30 7 1 8 7 M V30 8 1 9 2 M V30 9 1 10 2 M V30 10 1 11 3 M V30 11 2 12 4 M V30 12 2 13 8 M V30 13 1 14 8 M V30 14 1 15 1 M V30 15 1 16 15 M V30 16 1 17 16 M V30 17 1 18 16 M V30 18 2 19 16 M V30 END BOND M V30 END CTAB M END > HMDB01016 > D-4'-Phosphopantothenate > SMP00027 $$$$ ACD/Labs11070811182D 39 42 0 0 1 0 0 0 0 0 1 V2000 31.2252 -16.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2252 -17.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 -18.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5288 -17.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5288 -16.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 -15.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6806 -18.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8324 -17.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8324 -16.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6806 -15.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9843 -15.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9843 -14.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8324 -13.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6806 -14.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2493 -16.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0311 -15.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2493 -14.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0733 -18.4558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1234 -13.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6603 -12.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7704 -11.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9613 -12.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3722 -11.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6732 -10.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6806 -17.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5288 -15.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8324 -15.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1234 -17.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.4128 -13.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5382 -18.9082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.0842 -9.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.3851 -9.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8324 -12.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5632 -11.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7960 -8.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0970 -7.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 45.5079 -6.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.9869 -8.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.2070 -6.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 1 6 0 0 0 12 19 1 1 0 0 0 17 20 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 10 25 1 6 0 0 0 5 26 1 1 0 0 0 9 27 1 1 0 0 0 11 28 1 6 0 0 0 17 29 1 6 0 0 0 4 30 1 1 0 0 0 31 24 1 0 0 0 0 32 31 1 0 0 0 0 13 33 1 6 0 0 0 34 24 2 0 0 0 0 35 32 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 36 2 0 0 0 0 39 36 2 0 0 0 0 M END > HMDB00896 > Taurodeoxycholic acid > SMP00035 $$$$ ACD/Labs01280915592D 56 58 0 0 1 0 0 0 0 0 1 V2000 29.9682 -5.7122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 -5.1780 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.7142 -6.8268 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.0055 -6.5901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.3431 -9.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 -6.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -8.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6368 -7.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4557 -4.1912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5772 -4.2863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7915 -6.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5509 -6.0697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2197 -7.1331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4940 -7.9043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8619 -8.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9343 -5.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5486 -5.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4625 -7.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6658 -5.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2487 -4.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3191 -7.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6104 -7.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -10.8466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -12.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -10.5869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -12.5819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -14.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0166 -7.2026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5994 -6.7288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 -7.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3453 -7.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 -9.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4227 -7.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -11.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 -11.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -12.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5110 -6.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 -7.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2970 -6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -13.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0542 -5.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9680 -8.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -11.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8025 -6.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0939 -6.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3080 -6.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3854 -6.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6767 -5.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8909 -6.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1824 -6.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2597 -5.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5511 -5.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4737 -6.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7652 -5.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8425 -5.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 13 40 1 0 0 0 0 15 39 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 51 2 0 0 0 0 22 54 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > HMDB03943 > 3-Oxohexanoyl-CoA > SMP00051; SMP00054 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 250 9 9 0 0 0 999 V2000 0.1690 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5621 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0.1759 -0.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0.8793 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2828 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5621 -1.1621 0.0000 N 0 0 0 0 0 0 0 0 0 1.5931 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0.8655 1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2793 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 9 2 0 0 0 M END > HMDB01488 > Nicotinic acid > SMP00048 $$$$ ACD/Labs11070816082D 33 36 0 0 1 0 0 0 0 0 1 V2000 20.7183 -19.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7183 -20.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8701 -21.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0219 -20.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0219 -19.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8701 -18.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1737 -21.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3255 -20.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3255 -19.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1737 -18.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4774 -18.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4774 -17.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3255 -16.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1737 -17.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7424 -19.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5242 -17.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7424 -16.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5664 -21.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6165 -16.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1534 -15.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1737 -19.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0219 -17.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3255 -17.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6165 -19.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4543 -15.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8653 -14.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1663 -13.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5773 -12.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9719 -16.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2634 -14.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0562 -14.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6452 -16.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3571 -14.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 1 1 0 0 0 12 19 1 1 0 0 0 17 20 1 0 0 0 0 10 21 1 6 0 0 0 5 22 1 1 0 0 0 9 23 1 1 0 0 0 11 24 1 6 0 0 0 25 20 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 27 28 1 6 0 0 0 17 29 1 6 0 0 0 20 30 1 6 0 0 0 31 27 1 0 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 M END > HMDB01419 > 24-Hydroxycholesterol > SMP00035 $$$$ Hydroxypropionic acid.mol ChemDraw06100516042D 6 5 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 1 5 1 0 3 6 1 0 M END > HMDB00700 > Hydroxypropionic acid > SMP00016 $$$$ ACD/Labs01190913432D 34 36 0 0 1 0 0 0 0 0 1 V2000 23.4131 -14.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9856 -14.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3834 -12.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9495 -11.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5552 -15.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0252 -12.1761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4131 -12.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9856 -15.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5731 -11.1212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5552 -12.8032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1277 -15.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9842 -11.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5566 -16.5158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1606 -13.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9842 -14.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5566 -14.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7702 -13.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1210 -12.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1277 -14.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5552 -14.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9856 -13.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6987 -14.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2711 -14.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9056 -12.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8421 -14.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2697 -14.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2406 -12.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6987 -13.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2711 -15.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5731 -11.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2697 -13.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8421 -15.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9842 -12.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5566 -15.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 21 2 1 6 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 20 1 0 0 0 0 27 6 1 6 0 0 0 28 7 1 1 0 0 0 29 8 1 6 0 0 0 30 9 1 1 0 0 0 31 10 1 6 0 0 0 32 11 1 6 0 0 0 33 12 1 6 0 0 0 34 13 1 1 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 24 18 1 6 0 0 0 25 19 1 1 0 0 0 26 20 1 6 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 M END > HMDB03213 > Raffinose > SMP00043 $$$$ Deoxycholic acid glycine conjugate.mol ChemDraw06090516282D 33 36 0 0 0 0 0 0 0 0999 V2000 3.0902 3.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 2.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 2.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 3.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 3.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 -3.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -3.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6692 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -0.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 0.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 -1.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -1.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 0.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 0.1692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 -3.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -3.9558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 18 22 1 1 17 23 1 0 14 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 13 27 1 0 27 28 1 0 8 28 1 0 10 28 1 0 28 29 1 1 21 30 2 0 25 31 1 6 6 32 1 6 10 33 1 1 2 21 1 0 M END > HMDB00631 > Deoxycholic acid glycine conjugate > SMP00035 $$$$ ACD/Labs08050814562D 9 9 0 0 0 0 0 0 0 0 1 V2000 19.8717 -3.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2887 -8.4232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6236 -6.3767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7352 -5.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2887 -9.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1944 -4.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9536 -6.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2127 -7.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3645 -7.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 2 0 0 0 0 M END > HMDB04181 > Methylimidazole acetaldehyde > SMP00044 $$$$ Untitled Document-8 ChemDraw08230711502D 35 39 0 0 0 0 0 0 0 0999 V2000 -0.6348 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 -1.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 0.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 1.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 1.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.7177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -0.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 1 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 1 0 0 12 14 1 0 0 0 9 14 1 0 0 0 14 15 1 1 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 8 18 1 0 0 0 18 19 1 0 0 0 3 19 1 0 0 0 5 19 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 6 0 0 22 24 1 0 0 0 24 25 1 1 0 0 24 26 1 0 0 0 26 27 1 6 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 1 0 0 21 29 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 1 20 1 0 0 0 18 33 1 6 0 0 8 34 1 1 0 0 9 35 1 6 0 0 M END > HMDB06224 > 17-beta-estradiol-3-glucuronide > SMP00068 $$$$ ACD/Labs01190910462D 8 7 0 0 0 0 0 0 0 0 1 V2000 23.7337 -12.6807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.8772 -10.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1627 -9.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7337 -10.2056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4482 -10.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4482 -11.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7337 -11.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1627 -10.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > HMDB00742 > Homocysteine > SMP00004; SMP00033; SMP00123; SMP00177; SMP00340 $$$$ ACD/Labs11170816372D 47 49 0 0 1 0 0 0 0 0 1 V2000 24.6422 -10.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0697 -12.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7843 -16.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3567 -12.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2132 -13.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2147 -12.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3553 -16.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9264 -15.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 -9.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0697 -10.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 -12.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0697 -14.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2132 -11.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9291 -11.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2118 -15.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9277 -9.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2147 -10.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9264 -14.2136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4988 -9.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7843 -15.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3553 -13.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9277 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3567 -12.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4988 -12.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3567 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0697 -12.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6436 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4973 -14.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2132 -8.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5002 -11.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0697 -15.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3553 -14.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2132 -10.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0712 -11.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4988 -12.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3553 -15.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6408 -15.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7856 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7843 -10.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5002 -10.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6408 -14.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4988 -10.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0712 -10.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7843 -11.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9291 -10.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2118 -14.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2132 -9.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 30 6 1 6 0 0 0 36 7 1 1 0 0 0 37 8 1 6 0 0 0 38 9 1 6 0 0 0 39 10 1 6 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 35 1 0 0 0 0 14 45 2 0 0 0 0 15 46 2 0 0 0 0 16 47 2 0 0 0 0 17 40 1 0 0 0 0 17 45 1 0 0 0 0 18 41 1 0 0 0 0 18 46 1 0 0 0 0 19 42 1 0 0 0 0 19 47 1 0 0 0 0 20 31 1 0 0 0 0 32 21 1 6 0 0 0 33 22 1 6 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 43 25 1 1 0 0 0 44 26 1 1 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 40 1 0 0 0 0 31 36 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 36 37 1 0 0 0 0 37 41 1 0 0 0 0 38 40 1 0 0 0 0 38 43 1 0 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 M END > HMDB03362 > Chitin > SMP00045; SMP00072 $$$$ Normetanephrine.mol ChemDraw06130516342D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 7 8 1 0 1 7 1 0 9 10 1 0 3 9 1 0 4 11 1 0 12 13 1 0 7 12 1 0 M END > HMDB00819 > Normetanephrine > SMP00006 $$$$ ACD/Labs10090817372D 25 28 0 0 1 0 0 0 0 0 1 V2000 32.0392 -18.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0392 -19.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1911 -20.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3431 -19.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3431 -18.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1911 -17.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4950 -20.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6469 -19.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6469 -18.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4950 -17.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7989 -17.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7989 -16.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6469 -15.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4950 -16.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0639 -18.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8458 -17.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0639 -16.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8883 -20.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4749 -14.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9379 -15.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2918 -16.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6415 -17.2457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.4667 -18.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.7720 -18.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.1170 -16.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 2 0 0 0 0 17 19 1 1 0 0 0 12 20 1 1 0 0 0 5 21 1 1 0 0 0 9 22 1 1 0 0 0 23 10 1 6 0 0 0 24 11 1 6 0 0 0 25 21 1 0 0 0 0 M END > HMDB06769 > 19-Hydroxytestosterone > SMP00068 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 838 16 17 0 1 0 999 V2000 -0.2655 -0.0103 0.0000 C 0 0 2 0 0 0 0 0 0 0.5207 0.2414 0.0000 N 0 0 3 0 0 0 0 0 0 -0.9414 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5103 -0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 1.1207 -0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0.7069 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6069 0.0034 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3483 -0.7759 0.0000 C 0 0 1 0 0 0 0 0 0 1.9138 -0.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0.9379 -1.1310 0.0000 O 0 0 0 0 0 0 0 0 0 1.4966 1.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3966 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6035 -1.5828 0.0000 O 0 0 0 0 0 0 0 0 0 2.0931 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0069 -0.3000 0.0000 O 0 0 0 0 0 0 0 0 0 2.8931 0.9483 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 2 0 0 0 7 12 1 1 0 0 8 13 1 6 0 0 9 14 2 0 0 0 12 15 1 0 0 0 14 16 1 0 0 0 7 8 1 0 0 0 11 14 1 0 0 0 M END > HMDB00014 > Deoxycytidine > SMP00046 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 232 14 13 0 0 0 999 V2000 0.3862 -0.1310 0.0000 P 0 0 3 0 0 0 0 0 0 1.1379 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3586 -0.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3862 0.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0.3862 -0.8828 0.0000 O 0 0 0 0 0 0 0 0 0 1.8862 -0.1310 0.0000 P 0 0 3 0 0 0 0 0 0 -1.0069 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 2.6379 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 1.8862 0.6172 0.0000 O 0 0 0 0 0 0 0 0 0 1.8862 -0.8828 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6586 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3069 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9586 -0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3069 0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 M END > HMDB01120 > Dimethylallylpyrophosphate > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 168 20 22 0 1 0 999 V2000 1.5586 0.5793 0.0000 N 0 0 3 0 0 0 0 0 0 0.2310 0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 1.1103 -0.7966 0.0000 C 0 0 2 0 0 0 0 0 0 1.5586 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0.2310 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4379 0.1828 0.0000 N 0 0 0 0 0 0 0 0 0 0.4724 -0.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0.8793 -1.5172 0.0000 C 0 0 1 0 0 0 0 0 0 0.8931 1.7345 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4414 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1103 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1517 -0.7793 0.0000 C 0 0 1 0 0 0 0 0 0 0.1000 -1.5172 0.0000 C 0 0 1 0 0 0 0 0 0 1.3310 -2.1448 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1138 1.3448 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4414 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8828 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3414 -2.1448 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3483 -1.1690 0.0000 S 0 0 0 0 0 0 0 0 0 -2.0931 -0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB01173 > 5'-Methylthioadenosine > SMP00033 $$$$ Sphingosine.mol ChemDraw06080509132D 21 20 0 0 0 0 0 0 0 0999 V2000 5.0013 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 1 19 1 0 0 0 3 20 1 1 0 0 2 21 1 6 0 0 M END > HMDB00269 > Sphinganine > SMP00034 $$$$ ACD/Labs12180815132D 25 24 0 0 0 0 0 0 0 0 1 V2000 24.1580 -18.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8726 -21.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 -18.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7305 -25.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1595 -25.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4436 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1580 -19.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7291 -19.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0147 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8726 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3001 -19.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5871 -19.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5856 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3015 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 -19.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7305 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4450 -19.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1595 -22.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1595 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1595 -23.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1595 -21.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8739 -22.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8739 -21.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4450 -23.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4450 -24.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 15 1 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 M END > HMDB04694 > 11,14,15-THETA > SMP00075 $$$$ ISISHOST03240423132D 1 1.00000 0.00000 4917 41 41 0 0 0 999 V2000 17.1853 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 17.9081 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 18.6309 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 19.3495 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 18.6309 -8.8612 0.0000 C 0 0 0 0 0 0 0 0 0 20.0723 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 14.3011 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 15.0239 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 15.7467 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 16.4653 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 15.7467 -8.8612 0.0000 C 0 0 0 0 0 0 0 0 0 11.4140 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 12.1368 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 12.8596 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 13.5783 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 12.8596 -8.8612 0.0000 C 0 0 0 0 0 0 0 0 0 8.5270 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 9.2498 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 9.9726 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 10.6912 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 9.9726 -8.8612 0.0000 C 0 0 0 0 0 0 0 0 0 5.6395 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 6.3623 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 7.0851 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 7.8037 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 7.0851 -8.8612 0.0000 C 0 0 0 0 0 0 0 0 0 20.7951 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 21.5180 -8.0279 0.0000 C 0 0 0 0 0 0 0 0 0 22.2366 -7.6112 0.0000 C 0 0 0 0 0 0 0 0 0 21.5180 -8.8612 0.0000 C 0 0 0 0 0 0 0 0 0 4.9151 -7.6139 0.0000 C 0 0 0 0 0 0 0 0 0 4.2254 -8.0208 0.0000 C 0 0 0 0 0 0 0 0 0 4.9151 -6.8064 0.0000 C 0 0 0 0 0 0 0 0 0 3.5178 -7.6139 0.0000 C 0 0 0 0 0 0 0 0 0 4.2254 -8.8285 0.0000 O 0 0 0 0 0 0 0 0 0 4.2254 -6.4022 0.0000 C 0 0 0 0 0 0 0 0 0 5.6331 -6.3918 0.0000 C 0 0 0 0 0 0 0 0 0 3.5178 -6.8064 0.0000 C 0 0 0 0 0 0 0 0 0 2.7957 -8.0277 0.0000 O 0 0 0 0 0 0 0 0 0 4.2254 -5.5738 0.0000 O 0 0 0 0 0 0 0 0 0 2.0819 -7.6139 0.0000 C 0 0 0 0 0 0 0 0 0 20 12 1 0 0 0 10 1 1 0 0 0 4 6 1 0 0 0 22 23 1 0 0 0 1 2 1 0 0 0 23 24 2 0 0 0 12 13 1 0 0 0 24 25 1 0 0 0 3 4 1 0 0 0 24 26 1 0 0 0 25 17 1 0 0 0 13 14 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 27 28 2 0 0 0 14 15 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 14 16 1 0 0 0 15 7 1 0 0 0 8 9 2 0 0 0 3 5 1 0 0 0 17 18 1 0 0 0 9 10 1 0 0 0 18 19 2 0 0 0 2 3 2 0 0 0 19 20 1 0 0 0 9 11 1 0 0 0 19 21 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 32 34 1 0 0 0 32 35 2 0 0 0 33 36 1 0 0 0 33 37 1 0 0 0 34 38 2 0 0 0 34 39 1 0 0 0 36 40 2 0 0 0 39 41 1 0 0 0 36 38 1 0 0 0 31 22 1 0 0 0 M END > HMDB06819 > 2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone > SMP00065 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 354 20 21 0 1 0 999 V2000 1.3241 0.3138 0.0000 N 0 0 3 0 0 0 0 0 0 0.5310 0.0517 0.0000 C 0 0 2 0 0 0 0 0 0 1.9448 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 1.4966 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1138 0.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0.2897 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 2.7345 0.0207 0.0000 N 0 0 0 0 0 0 0 0 0 1.7793 -1.0483 0.0000 O 0 0 0 0 0 0 0 0 0 2.2793 1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7862 0.0310 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5379 -0.7586 0.0000 C 0 0 1 0 0 0 0 0 0 2.9035 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5759 0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0310 -1.4207 0.0000 O 0 0 0 0 0 0 0 0 0 3.6897 1.0897 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1586 -0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9862 -0.2897 0.0000 P 0 0 3 0 0 0 0 0 0 -2.9897 -1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8103 -0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9897 0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 10 13 1 1 0 0 11 14 1 6 0 0 12 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 M END > HMDB01409 > dUMP > SMP00046 $$$$ ACD/Labs11060817022D 36 39 0 0 1 0 0 0 0 0 1 V2000 37.7201 -18.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7201 -19.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8719 -20.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0237 -19.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0237 -18.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8719 -17.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1755 -20.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3273 -19.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3273 -18.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1755 -17.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4792 -17.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4792 -16.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3273 -15.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1755 -16.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7442 -18.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5260 -17.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7442 -16.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5682 -20.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6183 -15.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1552 -14.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1755 -19.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.0237 -17.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3273 -17.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.6183 -19.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 46.4561 -14.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8671 -13.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1681 -13.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2652 -13.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5791 -11.7464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.0580 -13.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.8800 -11.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2910 -10.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.5920 -9.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.4011 -9.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1288 -15.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.0330 -21.1692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 1 6 0 0 0 12 19 1 1 0 0 0 17 20 1 0 0 0 0 10 21 1 6 0 0 0 5 22 1 1 0 0 0 9 23 1 1 0 0 0 11 24 1 6 0 0 0 25 20 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 20 28 1 6 0 0 0 29 27 1 0 0 0 0 30 27 2 0 0 0 0 31 29 1 0 0 0 0 32 31 1 0 0 0 0 33 32 2 0 0 0 0 34 32 1 0 0 0 0 17 35 1 6 0 0 0 4 36 1 1 0 0 0 M END > HMDB00698 > Lithocholic acid glycine conjugate > SMP00035 $$$$ 3-methyl-2-oxo-Valeric acid.mol ChemDraw06080515562D 9 8 0 0 0 0 0 0 0 0999 V2000 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 6 2 0 1 7 1 0 2 8 2 0 3 9 1 0 M END > HMDB00491 > 3-Methyl-2-oxovaleric acid > SMP00032; SMP00199 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1145 20 20 0 1 0 999 V2000 -2.0517 0.7552 0.0000 P 0 0 3 0 0 0 0 0 0 -1.3000 0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8000 0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0517 1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0517 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6517 0.3793 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0034 0.7552 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6517 -0.3793 0.0000 C 0 0 1 0 0 0 0 0 0 0.6552 0.3793 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0034 1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0034 -0.7621 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3035 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 0.6552 -0.3793 0.0000 C 0 0 1 0 0 0 0 0 0 1.3035 0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0034 -1.5138 0.0000 O 0 0 0 0 0 0 0 0 0 1.3069 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 2.0517 -0.7517 0.0000 P 0 0 3 0 0 0 0 0 0 2.8034 -0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 2.0517 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.0517 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 6 2 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 10 1 6 0 0 8 11 1 0 0 0 8 12 1 1 0 0 9 13 1 0 0 0 9 14 1 1 0 0 11 15 1 1 0 0 13 16 1 6 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 2 0 0 0 11 13 1 0 0 0 M END > HMDB00968 > 1D-Myo-inositol 1,4-bisphosphate > SMP00011 $$$$ ACD/Labs01280914212D 8 8 0 0 0 0 0 0 0 0 1 V2000 19.1272 -15.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0171 -14.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3180 -15.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6062 -13.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3872 -12.3851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6062 -11.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3412 -11.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3412 -13.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > HMDB06875 > 1-Pyrroline-2-carboxylic acid > SMP00020; SMP00036 $$$$ ACD/Labs12160810132D 43 46 0 0 0 0 0 0 0 0 1 V2000 30.2486 -21.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9981 -27.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4046 -21.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1475 -26.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6332 -22.4179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3456 -27.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5584 -23.5604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8935 -27.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5373 -25.1629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9146 -26.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0992 -22.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3035 -26.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3296 -25.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0853 -24.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4414 -27.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9894 -24.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4348 -23.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7884 -26.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5092 -25.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9961 -25.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4322 -23.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6399 -23.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6858 -27.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4722 -24.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2261 -27.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5841 -21.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4830 -26.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7910 -25.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6114 -25.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8048 -23.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5610 -27.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6652 -24.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4810 -26.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2527 -23.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3060 -26.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2048 -24.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1610 -25.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8699 -24.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8284 -26.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9498 -23.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6089 -26.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1248 -23.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0214 -27.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 26 2 0 0 0 0 4 27 2 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 8 25 1 0 0 0 0 8 31 1 0 0 0 0 9 36 1 0 0 0 0 9 38 1 0 0 0 0 10 37 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 36 40 2 0 0 0 0 37 41 2 0 0 0 0 38 42 2 0 0 0 0 39 43 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 M END > HMDB04158 > D-Urobilinogen > SMP00024 $$$$ Cytidine monophosphate.mol ChemDraw06090516222D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.5793 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 -0.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -0.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 1.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 0.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -0.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 -0.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -0.7219 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -1.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 -1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -0.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 6 2 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 9 16 1 0 17 18 2 0 17 19 1 0 17 20 1 0 17 21 1 0 1 19 1 0 M END > HMDB00095 > Cytidine monophosphate > SMP00019; SMP00046; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ Guanosine.mol ChemDraw06100516052D 20 22 0 0 0 0 0 0 0 0999 V2000 2.8542 1.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -0.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -1.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 0.4506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -0.6920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -1.5852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -1.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 0.2304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 0.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 6 3 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 13 20 2 0 10 20 1 0 M END > HMDB00133 > Guanosine > SMP00050 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 747 13 13 0 1 0 999 V2000 9.5703 -8.5403 0.0000 C 0 0 0 0 0 0 0 0 0 9.5703 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 8.8496 -8.1265 0.0000 C 0 0 0 0 0 0 0 0 0 10.2841 -8.1265 0.0000 C 0 0 2 0 0 0 0 0 0 8.8496 -9.7989 0.0000 C 0 0 0 0 0 0 0 0 0 8.1323 -8.5403 0.0000 C 0 0 0 0 0 0 0 0 0 11.0013 -8.5369 0.0000 C 0 0 0 0 0 0 0 0 0 10.2841 -7.2989 0.0000 O 0 0 0 0 0 0 0 0 0 8.1323 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 11.7116 -8.1231 0.0000 N 0 0 0 0 0 0 0 0 0 7.4151 -9.7851 0.0000 O 0 0 0 0 0 0 0 0 0 7.4179 -8.1277 0.0000 O 0 0 0 0 0 0 0 0 0 12.4276 -8.5328 0.0000 C 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 4 8 1 1 0 0 5 9 2 0 0 0 7 10 1 0 0 0 9 11 1 0 0 0 6 9 1 0 0 0 6 12 1 0 0 0 1 2 2 0 0 0 10 13 1 0 0 0 M END > HMDB00068 > Epinephrine > SMP00006; SMP00012; SMP00170; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00366; SMP00367; SMP00368 $$$$ Untitled Document-5 ChemDraw05100715252D 18 17 0 0 0 0 0 0 0 0999 V2000 -2.4454 1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 0.5635 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 -0.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -0.6740 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 2 12 2 0 2 13 1 0 4 14 2 0 4 15 1 0 8 16 1 1 8 17 1 6 10 18 2 0 M END > HMDB01981 > (R)-Mevalonic acid-5-pyrophosphate > SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ 3-Methylglutaconic acid.mol ChemDraw06080515562D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 1 6 2 0 1 7 1 0 5 8 2 0 5 9 1 0 3 10 1 0 M END > HMDB00522 > 3-Methylglutaconic acid > SMP00140; SMP00141 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4623 81 87 0 0 0 999 V2000 10.7904 -18.5464 0.0000 C 0 0 3 0 0 0 0 0 0 11.4484 -18.9266 0.0000 C 0 0 3 0 0 0 0 0 0 10.7980 -17.7785 0.0000 C 0 0 3 0 0 0 0 0 0 9.4556 -18.5499 0.0000 C 0 0 0 0 0 0 0 0 0 12.1141 -18.5574 0.0000 C 0 0 3 0 0 0 0 0 0 11.4449 -19.6911 0.0000 C 0 0 1 0 0 0 0 0 0 10.1281 -17.4017 0.0000 C 0 0 3 0 0 0 0 0 0 11.4595 -17.4017 0.0000 C 0 0 2 0 0 0 0 0 0 10.7835 -16.9926 0.0000 C 0 0 0 0 0 0 0 0 0 9.4633 -17.7785 0.0000 C 0 0 0 0 0 0 0 0 0 12.7645 -18.9411 0.0000 C 0 0 3 0 0 0 0 0 0 12.1176 -17.7895 0.0000 C 0 0 0 0 0 0 0 0 0 12.0954 -20.0747 0.0000 C 0 0 0 0 0 0 0 0 0 10.7835 -20.0602 0.0000 O 0 0 0 0 0 0 0 0 0 10.1358 -16.6303 0.0000 C 0 0 3 0 0 0 0 0 0 12.7535 -19.7022 0.0000 C 0 0 2 0 0 0 0 0 0 13.4336 -18.5720 0.0000 C 0 0 0 0 0 0 0 0 0 12.7611 -18.1697 0.0000 C 0 0 0 0 0 0 0 0 0 9.4667 -16.2543 0.0000 C 0 0 0 0 0 0 0 0 0 10.8014 -16.2467 0.0000 C 0 0 0 0 0 0 0 0 0 13.4081 -20.0892 0.0000 C 0 0 0 0 0 0 0 0 0 14.0848 -18.9633 0.0000 C 0 0 0 0 0 0 0 0 0 8.7975 -16.6379 0.0000 C 0 0 0 0 0 0 0 0 0 14.0737 -19.7201 0.0000 C 0 0 1 0 0 0 0 0 0 8.1250 -16.2543 0.0000 C 0 0 3 0 0 0 0 0 0 14.7283 -20.1113 0.0000 O 0 0 0 0 0 0 0 0 0 7.4635 -16.6379 0.0000 C 0 0 3 0 0 0 0 0 0 8.1250 -15.4788 0.0000 O 0 0 0 0 0 0 0 0 0 6.7868 -16.2543 0.0000 C 0 0 0 0 0 0 0 0 0 7.4635 -17.4128 0.0000 C 0 0 0 0 0 0 0 0 0 6.1211 -16.6379 0.0000 S 0 0 0 0 0 0 0 0 0 6.7833 -15.4753 0.0000 O 0 0 0 0 0 0 0 0 0 5.4409 -16.2467 0.0000 C 0 0 0 0 0 0 0 0 0 4.7684 -16.6379 0.0000 C 0 0 0 0 0 0 0 0 0 4.0883 -16.2467 0.0000 N 0 0 0 0 0 0 0 0 0 3.4156 -16.6379 0.0000 C 0 0 0 0 0 0 0 0 0 2.7389 -16.2467 0.0000 C 0 0 0 0 0 0 0 0 0 3.4156 -17.4238 0.0000 O 0 0 0 0 0 0 0 0 0 2.0587 -16.6379 0.0000 C 0 0 0 0 0 0 0 0 0 1.3862 -16.2467 0.0000 N 0 0 0 0 0 0 0 0 0 0.7060 -16.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0.0335 -16.2467 0.0000 C 0 0 3 0 0 0 0 0 0 0.7060 -17.4238 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6467 -16.6379 0.0000 C 0 0 3 0 0 0 0 0 0 0.0335 -15.4719 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3268 -16.2467 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6536 -17.3361 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6612 -15.8333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9960 -16.6379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8074 -16.6525 0.0000 P 0 0 3 0 0 0 0 0 0 -2.8151 -15.0620 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8185 -17.5773 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5975 -16.6414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8151 -13.4092 0.0000 P 0 0 3 0 0 0 0 0 0 -1.5681 -13.3905 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8074 -12.6156 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5975 -13.3905 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5009 -12.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0.2270 -13.1168 0.0000 C 0 0 2 0 0 0 0 0 0 0.4793 -13.8626 0.0000 C 0 0 2 0 0 0 0 0 0 0.8671 -12.6634 0.0000 O 0 0 0 0 0 0 0 0 0 1.2763 -13.8626 0.0000 C 0 0 2 0 0 0 0 0 0 0.0811 -14.4294 0.0000 O 0 0 0 0 0 0 0 0 0 1.5141 -13.1279 0.0000 C 0 0 2 0 0 0 0 0 0 1.7374 -14.4917 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7490 -14.4184 0.0000 P 0 0 3 0 0 0 0 0 0 1.8397 -11.7710 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6867 -13.6725 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5094 -14.4405 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7525 -15.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0.4759 -11.7710 0.0000 C 0 0 0 0 0 0 0 0 0 1.8397 -10.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0.4759 -10.9850 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2154 -12.1733 0.0000 N 0 0 0 0 0 0 0 0 0 1.1518 -10.5828 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2154 -10.5939 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8879 -11.7710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8879 -10.9850 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2154 -9.8178 0.0000 N 0 0 0 0 0 0 0 0 0 12.7500 -20.4514 0.0000 H 0 0 0 0 0 0 0 0 0 11.4651 -16.6410 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 6 14 1 1 0 0 7 15 1 0 0 0 11 16 1 0 0 0 11 17 1 0 0 0 11 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 17 22 1 0 0 0 19 23 1 0 0 0 21 24 1 0 0 0 23 25 1 0 0 0 24 26 1 1 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 31 1 0 0 0 29 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 41 43 2 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 44 48 1 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 50 53 2 0 0 0 51 54 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 2 0 0 0 55 58 1 0 0 0 59 58 1 1 0 0 59 60 1 0 0 0 59 61 1 0 0 0 60 62 1 0 0 0 60 63 1 6 0 0 61 64 1 0 0 0 62 65 1 6 0 0 63 66 1 0 0 0 64 67 1 1 0 0 66 68 1 0 0 0 66 69 1 0 0 0 66 70 2 0 0 0 67 71 1 0 0 0 67 72 1 0 0 0 71 73 2 0 0 0 71 74 1 0 0 0 72 75 2 0 0 0 73 76 1 0 0 0 74 77 2 0 0 0 76 78 2 0 0 0 76 79 1 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 16 1 0 0 0 22 24 1 0 0 0 62 64 1 0 0 0 73 75 1 0 0 0 77 78 1 0 0 0 16 80 1 6 0 0 8 81 1 1 0 0 M END > HMDB06890 > 3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA > SMP00035 $$$$ ACD/Labs07270915042D 30 33 0 0 1 0 0 0 0 0 1 V2000 19.8849 -8.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7330 -8.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8849 -6.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1498 -8.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5812 -8.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7330 -10.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1498 -6.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7330 -6.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1177 -5.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9315 -7.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4294 -8.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5812 -6.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5812 -10.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5608 -5.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4294 -10.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2776 -8.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4294 -7.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8617 -4.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6708 -4.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2776 -10.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1258 -8.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7516 -5.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1258 -10.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0526 -5.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9425 -6.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2435 -6.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5315 -7.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8849 -10.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9740 -10.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4636 -4.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 15 1 0 0 0 0 21 23 1 0 0 0 0 6 28 1 6 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 M END > HMDB12457 > 7 alpha,24-Dihydroxy-4-cholesten-3-one > SMP00035 $$$$ ACD/Labs03250910012D 52 51 0 0 1 0 0 0 0 0 2 V2000 28.9911 -5.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 -4.7920 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.7844 -5.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4716 -3.6551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2648 -4.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4016 -4.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5385 -4.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6753 -4.7920 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 34.0189 -5.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7275 -3.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8122 -5.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2579 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 -4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5615 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7133 -4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8652 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0170 -4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1688 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3207 -4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4726 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6245 -4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7763 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9281 -4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0799 -5.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2317 -4.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3836 -5.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5355 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6873 -5.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8392 -4.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4271 -3.6907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7071 -3.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8947 -6.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8204 -6.7627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9984 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1503 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3021 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4539 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6057 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7576 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9095 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0613 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2131 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3650 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5168 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6686 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6686 -8.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8466 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6948 -6.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5430 -7.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3911 -6.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2393 -7.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 -6.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 1 1 0 0 0 0 27 30 1 6 0 0 0 27 31 1 1 0 0 0 28 32 1 1 0 0 0 28 33 1 6 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 33 45 1 0 0 0 0 46 45 2 0 0 0 0 47 34 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 M CHG 1 8 1 M END > HMDB01348 > SM(d18:1/18:0) > SMP00034 $$$$ ACD/Labs11210818102D 12 12 0 0 1 0 0 0 0 0 1 V2000 11.3738 -16.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8027 -17.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3738 -18.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9448 -17.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9448 -16.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8027 -15.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0883 -17.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3738 -17.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0883 -16.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6593 -17.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6593 -16.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8027 -16.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 7 2 1 6 0 0 0 8 3 1 6 0 0 0 10 4 1 1 0 0 0 11 5 1 1 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 6 0 0 0 10 11 1 0 0 0 0 M END > HMDB00143 > D-Galactose > SMP00010; SMP00043; SMP00182 $$$$ ACD/Labs03190815462D 53 58 0 0 1 0 0 0 0 0 1 V2000 13.4187 -30.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8425 -32.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1723 -32.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5705 -30.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4866 -30.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1541 -30.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 -29.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3941 -29.1705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 -30.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0902 -31.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7959 -30.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6771 -32.3129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7648 -33.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9714 -32.5188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0743 -33.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9622 -33.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8267 -30.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8206 -31.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0769 -30.8360 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.3393 -29.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0708 -31.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3332 -30.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3271 -31.2905 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.5895 -29.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3210 -32.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5834 -30.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5773 -31.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5712 -32.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3088 -33.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8275 -32.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0899 -30.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8214 -33.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5590 -34.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0777 -32.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8481 -29.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1275 -29.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4528 -27.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4987 -27.0209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2192 -27.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 -28.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2651 -26.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9857 -26.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6604 -28.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6145 -29.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0816 -30.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 -29.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6863 -28.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7322 -27.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0564 -26.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3119 -30.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0348 -25.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3854 -28.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 -30.2257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 2 15 1 1 0 0 0 3 16 1 1 0 0 0 4 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 40 1 0 0 0 0 36 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 37 1 0 0 0 0 48 49 2 0 0 0 0 46 50 2 0 0 0 0 42 51 1 0 0 0 0 43 52 1 0 0 0 0 11 53 1 0 0 0 0 M END > HMDB01248 > FAD > SMP00057; SMP00070; SMP00124 $$$$ Cholesterol.mol ChemDraw06090516352D 31 34 0 0 0 0 0 0 0 0999 V2000 -3.3576 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 -3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -2.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -1.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 1.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 2.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 0.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0721 -3.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -0.9969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 -2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 13 20 1 6 12 21 1 0 9 21 1 0 21 22 1 1 21 23 1 0 23 24 1 0 24 25 1 0 8 25 1 0 25 26 1 0 3 26 1 0 5 26 1 0 26 27 1 1 1 28 1 0 25 29 1 6 8 30 1 1 9 31 1 6 M END > HMDB00067 > Cholesterol > SMP00023; SMP00035; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00130; SMP00131; SMP00319; SMP00371; SMP00389 $$$$ ACD/Labs11180815082D 23 22 0 0 0 0 0 0 0 0 1 V2000 24.2773 -5.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8846 -6.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1883 -6.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4292 -8.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5811 -9.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4292 -7.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5811 -10.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2773 -6.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4292 -11.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1883 -9.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4292 -12.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1883 -10.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5811 -13.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0366 -8.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3402 -11.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5811 -14.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1883 -13.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3402 -12.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8846 -14.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7329 -15.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1883 -14.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0366 -15.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0366 -7.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > HMDB05998 > 20-Hydroxyeicosatetraenoic acid > SMP00075 $$$$ ACD/Labs08060915482D 14 14 0 0 1 0 0 0 0 0 1 V2000 21.8921 -10.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1570 -11.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5680 -12.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 -12.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3090 -11.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7863 -13.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6798 -13.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5739 -10.7857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9397 -10.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7617 -7.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0858 -8.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6156 -9.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2330 -10.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3507 -9.0738 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 6 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END > HMDB01548 > D-Ribose 5-phosphate > SMP00031; SMP00050 $$$$ Adenine.mol ChemDraw06090516352D 10 11 0 0 0 0 0 0 0 0999 V2000 1.3483 0.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -1.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 0.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 1 6 2 0 4 8 1 0 8 9 2 0 9 10 1 0 5 10 1 0 M END > HMDB00034 > Adenine > SMP00050 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 418 9 8 0 0 0 999 V2000 -0.7207 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0724 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3724 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7207 0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0.5759 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0207 0.1655 0.0000 N 0 0 0 0 0 0 0 0 0 1.2276 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 1.8759 0.1655 0.0000 O 0 0 0 0 0 0 0 0 0 1.2276 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 M END > HMDB01149 > 5-Aminolevulinic acid > SMP00004; SMP00024; SMP00342; SMP00344; SMP00346 $$$$ ACD/Labs10240815162D 11 12 0 0 0 0 0 0 0 0 1 V2000 21.9384 -12.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9384 -11.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8002 -13.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8002 -10.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6621 -12.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6621 -11.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2144 -11.1941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2145 -12.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0764 -13.1654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5103 -10.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5103 -13.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 10 6 1 0 0 0 0 11 5 1 0 0 0 0 M END > HMDB03701 > Dimethylbenzimidazole > SMP00070 $$$$ ACD/Labs01190913232D 7 6 0 0 1 0 0 0 0 0 1 V2000 27.7955 -14.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1097 -13.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4814 -13.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7955 -15.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4239 -14.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1097 -13.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1672 -14.3702 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 M END > HMDB03288 > Selenocysteine > SMP00029 $$$$ ACD/Labs01190910352D 7 6 0 0 0 0 0 0 0 0 1 V2000 23.9992 -14.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1413 -14.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2848 -16.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8558 -16.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5703 -14.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2848 -15.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8558 -15.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > HMDB00691 > Malonic acid > SMP00067; SMP00192 $$$$ ISISHOST03240423092D 1 1.00000 0.00000 3298 31 33 0 1 0 999 V2000 1.7000 -0.4690 0.0000 N 0 0 3 0 0 0 0 0 0 0.9897 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 1.2241 -1.7276 0.0000 C 0 0 2 0 0 0 0 0 0 2.1379 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0.9897 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0.3310 -0.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0.6034 -1.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0.9966 -2.4310 0.0000 C 0 0 1 0 0 0 0 0 0 1.7035 0.7379 0.0000 N 0 0 0 0 0 0 0 0 0 0.3379 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3276 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0034 -1.7138 0.0000 C 0 0 1 0 0 0 0 0 0 0.2345 -2.4310 0.0000 C 0 0 1 0 0 0 0 0 0 1.4414 -3.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0.3448 1.6448 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3207 0.5207 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7172 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1931 -3.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0.2759 2.5241 0.0000 C 0 0 3 0 0 0 0 0 0 -1.4655 -1.4931 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3759 2.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0.9241 2.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2172 -1.4931 0.0000 P 0 0 3 0 0 0 0 0 0 -1.0241 2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 1.5759 2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0.9207 3.6483 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9655 -1.4931 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2172 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2172 -0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6724 2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0207 1.7724 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 1 0 0 0 10 16 2 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 15 19 1 0 0 0 17 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 23 1 0 0 0 21 24 1 0 0 0 22 25 1 0 0 0 22 26 2 0 0 0 23 27 1 0 0 0 23 28 1 0 0 0 23 29 2 0 0 0 24 30 1 0 0 0 24 31 2 0 0 0 5 9 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 M END > HMDB00536 > Adenylsuccinic acid > SMP00050; SMP00067; SMP00192 $$$$ ACD/Labs12180810132D 23 23 0 0 0 0 0 0 0 0 1 V2000 23.5551 -10.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2861 -15.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5716 -16.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9677 -11.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1426 -11.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6822 -12.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4282 -12.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3967 -11.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1111 -12.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7137 -11.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8256 -11.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9992 -12.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5401 -12.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9992 -12.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2847 -13.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2847 -14.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9992 -14.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4282 -15.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1426 -15.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9992 -15.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7137 -15.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8572 -15.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5716 -15.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 M END > HMDB04264 > 14,15-epoxy-5,8,11-eicosatrienoic acid > SMP00075 $$$$ ACD/Labs02090910432D 50 49 0 0 1 0 0 0 0 0 1 V2000 30.1272 -3.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9754 -4.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9754 -5.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8238 -6.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8238 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6719 -8.0816 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.3369 -9.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6719 -10.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3369 -11.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6669 -11.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6719 -12.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3420 -12.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3318 -12.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6669 -13.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3318 -14.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6669 -16.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3318 -17.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6669 -18.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3318 -19.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6669 -20.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3318 -21.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6669 -23.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3318 -24.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6669 -25.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3318 -26.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6669 -27.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3318 -28.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 -13.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3470 -13.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6820 -14.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3521 -14.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6871 -16.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3571 -16.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6922 -17.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3622 -17.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6972 -18.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3673 -18.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7023 -19.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3723 -19.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7074 -20.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3774 -20.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7124 -21.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8238 -3.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5201 -8.7466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0069 -6.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1272 -6.0867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6618 -12.6888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3420 -14.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3824 -21.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6668 -29.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 12 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 2 43 2 0 0 0 0 6 44 2 0 0 0 0 6 45 1 0 0 0 0 3 46 1 1 0 0 0 13 47 2 0 0 0 0 28 48 2 0 0 0 0 49 42 1 0 0 0 0 50 27 1 0 0 0 0 M END > HMDB00614 > PS(16:0/16:0) > SMP00025 $$$$ ISISHOST03240423272D 1 1.00000 0.00000 10884 49 52 0 1 0 999 V2000 13.1875 -16.2542 0.0000 C 0 0 0 0 0 0 0 0 0 13.1875 -17.0709 0.0000 C 0 0 1 0 0 0 0 0 0 13.8995 -17.4792 0.0000 C 0 0 0 0 0 0 0 0 0 13.8995 -15.8459 0.0000 C 0 0 0 0 0 0 0 0 0 14.6032 -16.2542 0.0000 C 0 0 1 0 0 0 0 0 0 14.5997 -17.0709 0.0000 C 0 0 0 0 0 0 0 0 0 15.3040 -17.4822 0.0000 C 0 0 0 0 0 0 0 0 0 16.0119 -17.0770 0.0000 C 0 0 0 0 0 0 0 0 0 15.3110 -15.8489 0.0000 C 0 0 2 0 0 0 0 0 0 16.0119 -16.2620 0.0000 C 0 0 2 0 0 0 0 0 0 16.0254 -14.6330 0.0000 C 0 0 0 0 0 0 0 0 0 15.3178 -15.0344 0.0000 C 0 0 0 0 0 0 0 0 0 16.7305 -15.0461 0.0000 C 0 0 1 0 0 0 0 0 0 16.7205 -15.8581 0.0000 C 0 0 1 0 0 0 0 0 0 18.1248 -15.8753 0.0000 C 0 0 0 0 0 0 0 0 0 18.1347 -15.0633 0.0000 C 0 0 0 0 0 0 0 0 0 17.4376 -14.6487 0.0000 C 0 0 2 0 0 0 0 0 0 12.4791 -17.4750 0.0000 O 0 0 0 0 0 0 0 0 0 11.7708 -17.0667 0.0000 C 0 0 0 0 0 0 0 0 0 11.0583 -17.4708 0.0000 C 0 0 0 0 0 0 0 0 0 10.3499 -17.0625 0.0000 C 0 0 0 0 0 0 0 0 0 11.7666 -16.2500 0.0000 O 0 0 0 0 0 0 0 0 0 14.5958 -15.4376 0.0000 C 0 0 0 0 0 0 0 0 0 17.4333 -13.8292 0.0000 C 0 0 1 0 0 0 0 0 0 18.1375 -13.4167 0.0000 C 0 0 0 0 0 0 0 0 0 18.8458 -13.8250 0.0000 C 0 0 0 0 0 0 0 0 0 19.5500 -13.4125 0.0000 C 0 0 0 0 0 0 0 0 0 20.2541 -13.8208 0.0000 C 0 0 3 0 0 0 0 0 0 20.2499 -14.6375 0.0000 C 0 0 0 0 0 0 0 0 0 20.9583 -13.4084 0.0000 C 0 0 0 0 0 0 0 0 0 18.2250 -14.4292 0.0000 H 0 0 0 0 0 0 0 0 0 16.7124 -16.6709 0.0000 H 0 0 0 0 0 0 0 0 0 16.0041 -15.4417 0.0000 H 0 0 0 0 0 0 0 0 0 15.3041 -16.6626 0.0000 H 0 0 0 0 0 0 0 0 0 16.7250 -14.2292 0.0000 C 0 0 0 0 0 0 0 0 0 9.6444 -17.4718 0.0000 C 0 0 0 0 0 0 0 0 0 8.9377 -17.0644 0.0000 C 0 0 0 0 0 0 0 0 0 8.2279 -17.4737 0.0000 C 0 0 0 0 0 0 0 0 0 7.5212 -17.0664 0.0000 C 0 0 0 0 0 0 0 0 0 6.8156 -17.4756 0.0000 C 0 0 0 0 0 0 0 0 0 6.8167 -18.2923 0.0000 C 0 0 0 0 0 0 0 0 0 7.5234 -18.6997 0.0000 C 0 0 0 0 0 0 0 0 0 8.2250 -18.2875 0.0000 C 0 0 0 0 0 0 0 0 0 8.9333 -18.6917 0.0000 C 0 0 0 0 0 0 0 0 0 9.6375 -18.2833 0.0000 C 0 0 0 0 0 0 0 0 0 10.3417 -18.6875 0.0000 C 0 0 0 0 0 0 0 0 0 11.0458 -18.2792 0.0000 C 0 0 0 0 0 0 0 0 0 11.7542 -18.6833 0.0000 C 0 0 0 0 0 0 0 0 0 16.7249 -13.4248 0.0000 C 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 5 23 1 1 0 0 17 13 1 0 0 0 17 24 1 0 0 0 14 15 1 0 0 0 8 10 1 0 0 0 2 18 1 1 0 0 24 25 1 0 0 0 9 5 1 0 0 0 25 26 1 0 0 0 18 19 1 0 0 0 26 27 1 0 0 0 5 4 1 0 0 0 27 28 1 0 0 0 19 20 1 0 0 0 28 29 1 0 0 0 4 1 1 0 0 0 28 30 1 0 0 0 20 21 1 0 0 0 17 31 1 6 0 0 14 32 1 6 0 0 10 33 1 1 0 0 1 2 1 0 0 0 9 34 1 6 0 0 13 35 1 1 0 0 21 36 1 0 0 0 9 10 1 0 0 0 36 37 1 0 0 0 19 22 2 0 0 0 37 38 1 0 0 0 10 14 1 0 0 0 38 39 1 0 0 0 13 11 1 0 0 0 39 40 1 0 0 0 11 12 1 0 0 0 40 41 1 0 0 0 12 9 1 0 0 0 41 42 1 0 0 0 2 3 1 0 0 0 42 43 1 0 0 0 3 6 1 0 0 0 43 44 1 0 0 0 5 6 1 0 0 0 44 45 1 0 0 0 6 7 2 0 0 0 45 46 1 0 0 0 7 8 1 0 0 0 46 47 1 0 0 0 13 14 1 0 0 0 47 48 1 0 0 0 15 16 1 0 0 0 24 49 1 6 0 0 M END > HMDB00885 > CE(16:0) > SMP00391 $$$$ ACD/Labs01200909542D 7 6 0 0 0 0 0 0 0 0 1 V2000 27.1495 -13.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4174 -12.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0155 -11.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1495 -12.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2835 -12.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0155 -12.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8815 -12.7413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > HMDB01051 > Glyceraldehyde > SMP00039 $$$$ ACD/Labs11070812522D 28 31 0 0 1 0 0 0 0 0 1 V2000 23.1067 -15.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4788 -15.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3922 -13.9890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0762 -14.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3368 -11.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5383 -17.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6218 -16.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9092 -15.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1597 -13.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8773 -14.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9927 -14.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2433 -12.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5535 -13.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2451 -17.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8709 -11.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3286 -16.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0354 -16.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4956 -15.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2859 -14.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5792 -14.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5726 -11.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2024 -15.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4530 -13.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6732 -12.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2696 -13.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9518 -17.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1739 -10.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4667 -11.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 4 1 1 0 0 0 23 5 1 1 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 10 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 17 26 1 1 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 24 21 1 0 0 0 0 21 27 2 0 0 0 0 23 24 1 0 0 0 0 24 28 1 6 0 0 0 18 3 1 1 0 0 0 19 2 1 6 0 0 0 20 1 1 6 0 0 0 M END > HMDB06762 > 17a,21-Dihydroxypreg-nenolone > SMP00130 $$$$ ISISHOST03240423082D 1 1.00000 0.00000 2845 11 10 0 0 0 999 V2000 -1.2931 -0.1000 0.0000 P 0 0 3 0 0 0 0 0 0 -0.5448 -0.1034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0448 -0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2931 0.6517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2966 -0.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0.1034 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0.7552 -0.1034 0.0000 C 0 0 0 0 0 0 0 0 0 1.4034 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0.7552 -0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 2.0517 -0.1069 0.0000 O 0 0 0 0 0 0 0 0 0 1.4000 1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 8 11 2 0 0 0 M END > HMDB01024 > Phosphohydroxypyruvic acid > SMP00004 $$$$ L-Alanine.mol ChemDraw06100516042D 6 5 0 0 0 0 0 0 0 0999 V2000 0.2062 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 1 3 1 0 3 4 1 0 1 5 2 0 1 6 1 0 M END > HMDB00161 > L-Alanine > SMP00001; SMP00019; SMP00029; SMP00055; SMP00059; SMP00127; SMP00189; SMP00192; SMP00205; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00313; SMP00350 $$$$ Urocanic acid.mol ChemDraw06070513592D 29 30 0 0 0 0 0 0 0 0999 V2000 -1.0489 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 2.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 1.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -0.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 -0.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 0.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 -1.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 1.2780 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 1.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 1.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 -1.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 2.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 0.0405 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 -0.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 0.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 -0.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -1.3885 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -2.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 -0.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 2 3 1 0 0 0 3 4 1 1 0 0 3 5 1 0 0 0 5 6 1 1 0 0 5 7 1 0 0 0 7 8 1 0 0 0 2 8 1 0 0 0 7 9 1 6 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 9 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 20 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 1 19 1 0 0 0 M END > HMDB00285 > Uridine triphosphate > SMP00019; SMP00046; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ ISISHOST03240423112D 1 1.00000 0.00000 4203 25 24 0 0 0 999 V2000 4.8512 -12.1961 0.0000 C 0 0 0 0 0 0 0 0 0 4.0320 -12.1996 0.0000 C 0 0 0 0 0 0 0 0 0 5.5585 -11.7835 0.0000 C 0 0 2 0 0 0 0 0 0 3.2971 -11.7870 0.0000 C 0 0 0 0 0 0 0 0 0 6.2720 -12.1892 0.0000 C 0 0 0 0 0 0 0 0 0 5.5551 -10.9643 0.0000 O 0 0 0 0 0 0 0 0 0 2.5760 -12.2176 0.0000 C 0 0 0 0 0 0 0 0 0 6.9793 -11.7766 0.0000 C 0 0 0 0 0 0 0 0 0 1.8514 -11.8008 0.0000 C 0 0 0 0 0 0 0 0 0 7.6935 -12.1789 0.0000 C 0 0 0 0 0 0 0 0 0 1.1303 -12.2210 0.0000 C 0 0 0 0 0 0 0 0 0 8.4001 -11.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0.4134 -11.8152 0.0000 C 0 0 1 0 0 0 0 0 0 9.1143 -12.1720 0.0000 O 0 0 0 0 0 0 0 0 0 8.3932 -10.9436 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2974 -12.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0.4134 -10.9927 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2974 -13.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0.4134 -13.4707 0.0000 C 0 0 0 0 0 0 0 0 0 1.1303 -13.0504 0.0000 C 0 0 0 0 0 0 0 0 0 1.8548 -13.4707 0.0000 C 0 0 0 0 0 0 0 0 0 2.5794 -13.0539 0.0000 C 0 0 0 0 0 0 0 0 0 3.3143 -13.4707 0.0000 C 0 0 0 0 0 0 0 0 0 4.0424 -13.0470 0.0000 C 0 0 0 0 0 0 0 0 0 4.7667 -13.4667 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 1 0 0 4 7 2 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 13 16 1 0 0 0 13 17 1 1 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > HMDB01509 > 20-Hydroxy-leukotriene B4 > SMP00075 $$$$ ACD/Labs11190817502D 6 5 0 0 0 0 0 0 0 0 1 V2000 18.5585 -13.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9875 -12.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2730 -11.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7020 -11.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5585 -12.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8440 -11.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 M END > HMDB03543 > Butanal > SMP00136 $$$$ ACD/Labs01190909382D 24 23 0 0 0 0 0 0 0 0 1 V2000 23.7947 -15.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0801 -17.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3671 -17.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6526 -15.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7947 -16.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0801 -17.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5091 -17.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2236 -16.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3657 -16.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9381 -17.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6512 -17.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0801 -12.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0801 -12.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3657 -13.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7947 -11.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9367 -16.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6526 -16.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9367 -15.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6512 -12.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7947 -10.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9367 -14.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2222 -15.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9367 -13.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2222 -14.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 M END > HMDB02343 > 5,6-DHET > SMP00075 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 94 39 42 0 1 0 999 V2000 3.4345 1.3000 0.0000 N 0 0 3 0 0 0 0 0 0 2.7138 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 3.4310 -0.1931 0.0000 C 0 0 2 0 0 0 0 0 0 3.8759 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 2.7138 2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 2.0586 1.1448 0.0000 N 0 0 0 0 0 0 0 0 0 2.8103 0.2552 0.0000 O 0 0 0 0 0 0 0 0 0 3.2034 -0.9000 0.0000 C 0 0 1 0 0 0 0 0 0 3.4379 2.5207 0.0000 N 0 0 0 0 0 0 0 0 0 2.0586 2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 1.4069 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 2.2069 -0.1828 0.0000 C 0 0 1 0 0 0 0 0 0 2.4517 -0.9000 0.0000 C 0 0 1 0 0 0 0 0 0 3.6483 -1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 1.4069 2.2862 0.0000 N 0 0 0 0 0 0 0 0 0 2.0552 3.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0.7552 1.1586 0.0000 N 0 0 0 0 0 0 0 0 0 1.4931 0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 2.0207 -1.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0.8414 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0.0897 -0.3241 0.0000 P 0 0 3 0 0 0 0 0 0 -0.6586 -0.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0.0828 -1.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0.0966 0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4103 -0.3241 0.0000 P 0 0 3 0 0 0 0 0 0 -2.1586 -0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4172 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4034 0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8103 -0.7000 0.0000 C 0 0 1 0 0 0 0 0 0 -3.4621 -0.3276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8103 -1.4483 0.0000 C 0 0 2 0 0 0 0 0 0 -4.1138 -0.7000 0.0000 C 0 0 1 0 0 0 0 0 0 -3.4621 -1.8276 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1586 -1.8276 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1138 -1.4483 0.0000 C 0 0 2 0 0 0 0 0 0 -4.7552 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4621 -2.5759 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7552 -1.8276 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3310 -0.8103 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 1 0 0 0 10 16 2 0 0 0 11 17 1 0 0 0 12 18 1 1 0 0 13 19 1 6 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 29 26 1 6 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 31 34 1 1 0 0 32 35 1 0 0 0 32 36 1 1 0 0 33 37 1 1 0 0 35 38 1 6 0 0 36 39 1 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 33 35 1 0 0 0 M END > HMDB01163 > Guanosine diphosphate mannose > SMP00064 $$$$ ISISHOST03240423132D 1 1.00000 0.00000 4880 60 64 0 0 0 999 V2000 -1.3552 1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8897 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6897 1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3414 2.6241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5552 0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6414 1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0069 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8138 0.7862 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9897 3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9103 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0138 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9724 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5552 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7655 2.0103 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6345 2.6586 0.0000 O 0 0 0 0 0 0 0 0 0 1.3069 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0.8172 0.7690 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6138 4.1483 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3138 4.1207 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8931 -1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8103 -0.8138 0.0000 N 0 0 0 0 0 0 0 0 0 1.8621 1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 1.3035 2.6379 0.0000 C 0 0 0 0 0 0 0 0 0 1.5621 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3586 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6414 -1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6897 -1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 2.6103 1.3897 0.0000 C 0 0 0 0 0 0 0 0 0 1.9517 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 1.8448 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3655 -2.6448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0035 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0069 -1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 2.9862 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 1.9483 3.7690 0.0000 O 0 0 0 0 0 0 0 0 0 2.6000 2.6379 0.0000 O 0 0 0 0 0 0 0 0 0 1.5448 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0207 -3.0172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7552 -2.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0.6655 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 3.7345 2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 1.8655 -1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0.8000 -0.7862 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0241 -3.7724 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6655 -2.6310 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1172 -2.7069 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1345 -1.4034 0.0000 O 0 0 0 0 0 0 0 0 0 1.3241 -1.8828 0.0000 C 0 0 0 0 0 0 0 0 0 4.1069 2.6966 0.0000 O 0 0 0 0 0 0 0 0 0 4.1069 1.3931 0.0000 O 0 0 0 0 0 0 0 0 0 2.6172 -1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 1.3966 -2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 2.9828 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 2.0828 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 3.7379 -2.0448 0.0000 O 0 0 0 0 0 0 0 0 0 2.5931 -2.6828 0.0000 O 0 0 0 0 0 0 0 0 0 2.1517 -3.6862 0.0000 C 0 0 0 0 0 0 0 0 0 2.8379 -3.9931 0.0000 O 0 0 0 0 0 0 0 0 0 1.5379 -4.1138 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 11 15 1 0 0 0 11 16 2 0 0 0 12 17 1 0 0 0 12 18 1 0 0 0 13 19 1 0 0 0 13 20 2 0 0 0 14 21 1 0 0 0 14 22 1 0 0 0 17 23 2 0 0 0 17 24 1 0 0 0 18 25 2 0 0 0 21 26 2 0 0 0 21 27 1 0 0 0 22 28 2 0 0 0 23 29 1 0 0 0 24 30 1 0 0 0 25 31 1 0 0 0 26 32 1 0 0 0 27 33 1 0 0 0 28 34 1 0 0 0 29 35 1 0 0 0 30 36 1 0 0 0 30 37 2 0 0 0 31 38 2 0 0 0 32 39 1 0 0 0 33 40 1 0 0 0 34 41 2 0 0 0 35 42 1 0 0 0 38 43 1 0 0 0 38 44 1 0 0 0 39 45 1 0 0 0 39 46 2 0 0 0 40 47 1 0 0 0 40 48 2 0 0 0 41 49 1 0 0 0 42 50 1 0 0 0 42 51 2 0 0 0 43 52 1 0 0 0 49 53 1 0 0 0 52 54 1 0 0 0 53 55 1 0 0 0 54 56 1 0 0 0 54 57 2 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 5 8 1 0 0 0 23 25 1 0 0 0 26 28 1 0 0 0 41 44 1 0 0 0 43 49 2 0 0 0 M END > HMDB00936 > Uroporphyrin I > SMP00024; SMP00345 $$$$ ACD/Labs11190814272D 23 23 0 0 0 0 0 0 0 0 1 V2000 29.3463 -18.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8018 -5.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4981 -5.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8908 -16.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8908 -17.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0426 -15.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0426 -18.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2257 -15.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5607 -16.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1945 -16.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1945 -17.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0426 -14.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3463 -15.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1945 -13.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1945 -12.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0426 -11.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3463 -11.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3463 -10.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4981 -9.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4981 -8.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3463 -7.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6499 -7.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6499 -6.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > HMDB06285 > 4-oxo-Retinoic acid > SMP00074 $$$$ ISISHOST03240423102D 1 1.00000 0.00000 3871 28 28 0 0 0 999 V2000 -2.2552 -0.0069 0.0000 P 0 0 3 0 0 0 0 0 0 -1.5069 -0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0069 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2552 0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2586 -0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7552 -0.0069 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3793 0.6552 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3690 -0.6552 0.0000 C 0 0 1 0 0 0 0 0 0 0.3828 0.6621 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7586 1.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0.3793 -0.6517 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7379 -1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0.7552 0.0069 0.0000 C 0 0 1 0 0 0 0 0 0 0.7552 1.3103 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7552 2.0448 0.0000 P 0 0 3 0 0 0 0 0 0 0.7586 -1.2966 0.0000 O 0 0 0 0 0 0 0 0 0 1.5035 0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5069 2.0448 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7552 2.7966 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0069 2.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0.7552 -2.0448 0.0000 P 0 0 3 0 0 0 0 0 0 2.2517 0.0069 0.0000 P 0 0 3 0 0 0 0 0 0 1.5069 -2.0483 0.0000 O 0 0 0 0 0 0 0 0 0 0.0069 -2.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0.7517 -2.7966 0.0000 O 0 0 0 0 0 0 0 0 0 3.0035 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 2.2552 0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 2.2483 -0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 6 2 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 10 1 6 0 0 8 11 1 0 0 0 8 12 1 1 0 0 9 13 1 0 0 0 9 14 1 1 0 0 10 15 1 0 0 0 11 16 1 1 0 0 13 17 1 6 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 2 0 0 0 16 21 1 0 0 0 17 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 21 25 2 0 0 0 22 26 1 0 0 0 22 27 1 0 0 0 22 28 2 0 0 0 11 13 1 0 0 0 M END > HMDB01187 > 1D-Myo-inositol 1,3,4,6-tetrakisphosphate > SMP00011 $$$$ ACD/Labs03270816522D 15 15 0 0 1 0 0 0 0 0 1 V2000 17.6831 -15.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9712 -17.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6702 -17.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1293 -18.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8065 -18.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5300 -17.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7943 -19.9181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9166 -19.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4987 -15.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8533 -15.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0370 -14.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6818 -16.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3150 -16.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1760 -15.4626 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.3821 -16.0098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 6 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 1 0 0 0 4 5 1 0 0 0 0 5 8 1 1 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 M END > HMDB00963 > 5-Methylthioribose 1-phosphate > SMP00033 $$$$ ACD/Labs12080809542D 14 14 0 0 0 0 0 0 0 0 1 V2000 26.0114 -11.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7261 -8.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4405 -12.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 -8.0664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4405 -9.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 -8.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2969 -11.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8694 -7.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7261 -11.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4405 -11.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4405 -10.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7261 -10.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 -11.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 -10.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 13 14 2 0 0 0 0 M END > HMDB04063 > Metanephrine > SMP00006 $$$$ 3-chlorotyrosine.mol ChemDraw12060617432D 13 13 0 0 0 0 0 0 0 0999 V2000 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 4 9 2 0 0 0 1 10 2 0 0 0 1 11 1 0 0 0 7 12 1 0 0 0 6 13 1 0 0 0 M END > HMDB01866 > 3,4-Dihydroxymandelic acid > SMP00006 $$$$ Acetoacetic acid.mol ChemDraw06090516352D 7 6 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 1 6 2 0 1 7 1 0 M END > HMDB00060 > Acetoacetic acid > SMP00006; SMP00008; SMP00032; SMP00071; SMP00073; SMP00136; SMP00236 $$$$ ACD/Labs03200820242D 31 33 0 0 1 0 0 0 0 0 1 V2000 24.4440 -16.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4440 -18.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5958 -18.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7477 -18.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7477 -16.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5958 -16.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8995 -18.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0513 -18.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0513 -16.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8995 -16.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2031 -18.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3549 -18.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3549 -16.9752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2031 -16.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2922 -16.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2922 -18.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5067 -18.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2031 -14.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8995 -20.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7477 -20.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5958 -20.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7477 -22.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8995 -22.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5958 -22.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4440 -22.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2922 -22.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5958 -24.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1404 -22.2952 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.9886 -22.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1404 -20.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2922 -21.6302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 2 0 0 0 0 7 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 24 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 M END > HMDB01520 > Flavin Mononucleotide > SMP00070 $$$$ Inosine triphosphate.mol ChemDraw06100516042D 31 33 0 0 0 0 0 0 0 0999 V2000 1.4441 -0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 -2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 -2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -0.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -0.7403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -0.7403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 0.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 0.7588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 1.4733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 0.7588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 0.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 -1.1101 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -1.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -1.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 0.2701 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 0.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -0.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 0.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 1.6504 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 1.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 1.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 6 2 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 12 18 2 0 9 18 1 0 19 20 2 0 19 21 1 0 19 22 1 0 19 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 1 21 1 0 M END > HMDB00189 > Inosine triphosphate > SMP00050 $$$$ ACD/Labs03040913502D 7 6 0 0 1 0 0 0 0 0 1 V2000 25.9511 -6.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5579 -6.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4063 -4.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2546 -6.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1028 -6.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2546 -8.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4063 -6.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 1 0 0 0 4 7 1 0 0 0 0 M END > HMDB00023 > (S)-3-Hydroxyisobutyric acid > SMP00032; SMP00384 $$$$ Untitled Document-3 ChemDraw05290710022D 20 20 0 0 0 0 0 0 0 0999 V2000 -0.7868 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 -1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 -0.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 -1.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -2.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 -0.0870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 2.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 2.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -1.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -1.6989 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3703 -1.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 2.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 1.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -0.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -2.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 1 3 7 1 1 1 8 1 6 4 9 1 6 10 8 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 9 1 0 15 14 1 0 16 15 1 0 13 17 2 0 10 18 2 0 15 19 2 0 15 20 1 0 M END > HMDB01308 > 5'-Phosphoribosyl-N-formylglycinamide > SMP00050 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 18 16 16 0 0 0 999 V2000 -0.1448 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8034 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1448 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0.5034 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4517 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8069 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8034 -1.1379 0.0000 N 0 0 0 0 0 0 0 0 0 1.1517 0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4517 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1034 0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1586 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 1.8931 -0.0034 0.0000 P 0 0 3 0 0 0 0 0 0 -2.1034 -1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 2.6414 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 1.8897 -0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 1.8931 0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 16 2 0 0 0 7 9 2 0 0 0 M END > HMDB01491 > Pyridoxal 5'-phosphate > SMP00017; SMP00127; SMP00129 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 442 29 30 0 1 0 999 V2000 2.0241 0.0448 0.0000 C 0 0 2 0 0 0 0 0 0 2.8138 0.3034 0.0000 N 0 0 3 0 0 0 0 0 0 1.3793 0.5172 0.0000 O 0 0 0 0 0 0 0 0 0 1.7828 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 3.4379 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 2.9862 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0.7034 0.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0.9517 -0.7655 0.0000 C 0 0 1 0 0 0 0 0 0 4.2276 0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 3.2724 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 3.7690 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0828 0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0.4621 -1.4276 0.0000 O 0 0 0 0 0 0 0 0 0 4.3966 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 3.9310 2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6966 -0.2724 0.0000 O 0 0 0 0 0 0 0 0 0 5.1828 1.0828 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5207 -0.2724 0.0000 P 0 0 3 0 0 0 0 0 0 -2.3448 -0.2724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5241 -1.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5241 0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1690 -0.2690 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9966 -0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1759 -1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1759 0.5552 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8207 -0.2655 0.0000 P 0 0 3 0 0 0 0 0 0 -4.8241 -1.0897 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6448 -0.2621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8241 0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 2 0 0 0 7 12 1 1 0 0 8 13 1 6 0 0 9 14 1 0 0 0 11 15 1 0 0 0 12 16 1 0 0 0 14 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 2 0 0 0 7 8 1 0 0 0 11 14 1 0 0 0 M END > HMDB01342 > Thymidine 5'-triphosphate > SMP00046 $$$$ ACD/Labs06290913472D 12 12 0 0 1 0 0 0 0 0 1 V2000 19.9267 -9.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9267 -10.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0774 -8.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7705 -8.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0774 -11.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7705 -11.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2391 -9.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7588 -9.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2391 -10.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0774 -12.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3897 -8.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3897 -11.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 4 0 0 0 9 12 1 6 0 0 0 7 9 1 0 0 0 0 M END > HMDB00122 > D-Glucose > SMP00040; SMP00043; SMP00127; SMP00128; SMP00184; SMP00374; SMP00391 $$$$ ACD/Labs08050811282D 22 24 0 0 0 0 0 0 0 0 1 V2000 23.3276 -4.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3888 -4.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8581 -8.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0242 -4.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6923 -4.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5531 -8.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5531 -6.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8581 -6.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1834 -4.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5329 -4.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0101 -8.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0101 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7064 -8.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4040 -8.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4040 -6.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7064 -6.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1989 -6.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5176 -6.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1989 -9.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5176 -9.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3125 -6.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3125 -8.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 M END > HMDB04078 > Cinnavalininate > SMP00063 $$$$ ACD/Labs0710071011 57 56 0 0 0 0 0 0 0 0 1 V2000 30.0195 -6.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7158 -8.6893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 -6.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1713 -8.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8677 -10.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4123 -4.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2339 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3858 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1085 -16.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3495 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1085 -17.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1979 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0821 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5374 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2605 -16.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5014 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9569 -18.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0461 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9303 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6894 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2605 -14.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6532 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9569 -19.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8941 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7785 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8411 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4123 -14.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8050 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8050 -20.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7424 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6266 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9929 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4123 -12.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9569 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8050 -21.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5906 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4750 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1447 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 -12.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1085 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6532 -22.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4389 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2966 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 -10.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2605 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6532 -23.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2869 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8677 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1713 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4484 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7158 -10.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4123 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5014 -24.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8677 -8.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7158 -6.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 52 1 0 0 0 0 2 56 1 0 0 0 0 3 53 1 0 0 0 0 3 57 1 0 0 0 0 4 50 2 0 0 0 0 5 52 2 0 0 0 0 6 53 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 43 50 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 0 0 0 0 47 54 1 0 0 0 0 48 55 1 0 0 0 0 49 56 1 0 0 0 0 49 57 1 0 0 0 0 M END > HMDB05356 > TG(16:0/16:0/16:0)[iso] > SMP00039; SMP00383; SMP00391 $$$$ ACD/Labs07280911492D 30 33 0 0 1 0 0 0 0 0 1 V2000 13.7946 -9.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9464 -10.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0982 -9.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0982 -8.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9464 -7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7946 -8.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 -10.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4018 -9.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4018 -8.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 -7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5536 -7.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5536 -6.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4018 -5.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 -6.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8185 -7.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6003 -6.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8185 -5.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7865 -4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2295 -4.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5305 -4.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0982 -6.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4204 -5.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7213 -4.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6113 -5.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3396 -3.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9122 -5.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2003 -7.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5536 -10.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6427 -10.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8022 -6.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 8 28 1 6 0 0 0 1 29 2 0 0 0 0 26 30 1 0 0 0 0 M END > HMDB12459 > 7 alpha,26-Dihydroxy-4-cholesten-3-one > SMP00035 $$$$ Marvin 04120709452D 9 8 0 0 1 0 999 V2000 0.5042 1.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -0.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7333 -0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -1.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -0.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.6351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 1 0 0 0 M END > HMDB00687 > L-Leucine > SMP00019; SMP00032; SMP00189; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ ACD/Labs11260815122D 2 1 0 0 0 0 0 0 0 0 1 V2000 23.4630 -12.7703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2060 -12.7703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END > HMDB01362 > Hydrogen > SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246; SMP00355; SMP00392; SMP00393; SMP00394; SMP00395; SMP00396; SMP00397; SMP00398; SMP00399; SMP00400; SMP00401; SMP00402; SMP00403; SMP00404 $$$$ Vitamin D3.mol ChemDraw06070513302D 21 21 0 0 0 0 0 0 0 0999 V2000 3.5062 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 0.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -0.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 -0.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 1 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 11 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 12 19 1 0 0 0 9 11 1 0 0 0 7 20 1 0 0 0 3 21 1 0 0 0 M END > HMDB00305 > Vitamin A > SMP00074; SMP00336 $$$$ ACD/Labs11100811302D 26 29 0 0 1 0 0 0 0 0 1 V2000 12.7826 -19.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7826 -20.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9344 -21.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0862 -20.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0862 -19.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9344 -18.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2380 -21.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3898 -20.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3898 -19.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2380 -18.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5417 -18.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5417 -17.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3898 -16.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2380 -17.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8067 -19.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5885 -17.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8067 -16.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6307 -21.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6808 -16.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2177 -15.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2380 -19.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0862 -17.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3898 -17.9903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6808 -19.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5186 -15.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3278 -14.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 2 0 0 0 0 12 19 1 1 0 0 0 17 20 1 1 0 0 0 10 21 1 6 0 0 0 5 22 1 1 0 0 0 9 23 1 1 0 0 0 11 24 1 6 0 0 0 25 20 2 0 0 0 0 20 26 1 0 0 0 0 M END > HMDB01830 > Progesterone > SMP00130; SMP00372; SMP00373 $$$$ ACD/Labs0614071150 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 13 14 0 0 0 M V30 BEGIN ATOM M V30 1 O 22.585 -16.5836 0 0 M V30 2 O 29.9019 -16.2947 0 0 M V30 3 N 27.299 -18.9839 0 0 M V30 4 C 27.7122 -15.5789 0 0 M V30 5 C 29.0136 -15.3047 0 0 M V30 6 C 23.7368 -17.2486 0 0 M V30 7 C 26.0405 -18.5786 0 0 M V30 8 C 27.299 -16.8431 0 0 M V30 9 C 26.0405 -17.2486 0 0 M V30 10 C 28.0752 -17.9136 0 0 M V30 11 C 24.8887 -16.5836 0 0 M V30 12 C 23.7368 -18.5786 0 0 M V30 13 C 24.8887 -19.2436 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 6 M V30 2 2 2 5 M V30 3 1 3 7 M V30 4 1 3 10 M V30 5 1 4 5 M V30 6 1 4 8 M V30 7 2 6 11 M V30 8 1 6 12 M V30 9 2 7 9 M V30 10 1 7 13 M V30 11 1 8 9 M V30 12 2 8 10 M V30 13 1 9 11 M V30 14 2 12 13 M V30 END BOND M V30 END CTAB M END > HMDB04073 > 5-Hydroxyindoleacetaldehyde > SMP00063 $$$$ 12 12 0 0 1 0 0 0 0 0999 V2000 23.3627 -14.9099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.9367 -16.2051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.2017 -14.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3427 -13.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6461 -15.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5250 -16.2051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7592 -17.3485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0699 -14.8808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6204 -14.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7082 -17.3544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7338 -14.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8938 -15.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 1 0 0 2 6 1 0 0 0 2 7 1 1 0 0 3 8 1 0 0 0 4 9 1 0 0 0 6 10 1 6 0 0 8 11 1 1 0 0 11 12 1 0 0 0 6 8 1 0 0 0 M END > HMDB00660 > D-Fructose > SMP00043; SMP00058; SMP00064 $$$$ ACD/Labs01150922042D 12 11 0 0 1 0 0 0 0 0 1 V2000 12.3796 -7.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6650 -5.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 -6.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5216 -9.4906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8071 -10.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 -10.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9506 -7.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9506 -7.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 -9.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6650 -6.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5216 -10.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 9 3 1 6 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > HMDB00517 > L-Arginine > SMP00003; SMP00019; SMP00020; SMP00059; SMP00189; SMP00197; SMP00207; SMP00357 $$$$ ACD/Labs12180812472D 14 15 0 0 0 0 0 0 0 0 1 V2000 27.4306 -14.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6746 -12.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3547 -15.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4183 -13.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 -13.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4819 -12.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1451 -14.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5741 -15.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3547 -14.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5741 -14.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8362 -14.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8596 -14.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1451 -15.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8596 -15.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > HMDB04369 > N-Methylserotonin > SMP00063 $$$$ ACD/Labs05050911082D 39 41 0 0 1 0 0 0 0 0 1 V2000 28.8562 -18.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8946 -16.1778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7725 -17.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4704 -19.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7541 -15.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0636 -15.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7057 -18.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1426 -19.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2534 -20.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7541 -14.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5966 -16.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0636 -14.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4460 -17.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3597 -20.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9004 -13.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1623 -16.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9004 -12.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8288 -16.6090 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.5011 -16.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8288 -15.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8232 -17.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1790 -16.6090 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.8398 -16.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1790 -15.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1790 -17.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6880 -17.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6880 -18.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5305 -16.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5305 -19.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0895 -19.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3786 -17.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3786 -18.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5305 -20.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4925 -20.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2493 -16.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2493 -19.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8032 -21.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6753 -21.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2337 -17.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 1 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 26 23 1 6 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 6 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 1 0 0 0 30 34 1 0 0 0 0 31 35 1 1 0 0 0 32 36 1 6 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 7 8 1 0 0 0 0 12 15 1 0 0 0 0 31 32 1 0 0 0 0 M END > HMDB00290 > Uridine diphosphate-N-acetylglucosamine > SMP00045 $$$$ 80 86 0 0 1 0 0 0 0 0999 V2000 27.6124 -27.5457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6017 -28.1522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 27.5503 -26.2844 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 25.3268 -27.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7419 -27.5619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6261 -29.4542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.4426 -25.6294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 28.6422 -25.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5503 -24.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3348 -26.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8416 -28.2007 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 29.7501 -26.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7257 -30.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4697 -30.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4741 -24.3031 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 30.8801 -29.4703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 31.9495 -27.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8416 -26.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2639 -23.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9333 -30.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0573 -28.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1076 -24.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0494 -29.4783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.9674 -23.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1894 -30.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8190 -24.2868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.9512 -22.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6788 -23.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5305 -24.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3824 -23.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2340 -24.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0938 -23.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2340 -25.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9456 -24.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7972 -23.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6492 -24.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5087 -23.6239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.6571 -25.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3606 -24.2868 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5087 -22.2977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 -23.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3444 -25.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3829 -22.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0720 -24.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -24.2645 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.6893 -21.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 -25.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 -24.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 -18.8125 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.7999 -18.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6974 -17.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -18.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6113 -17.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8485 -18.3191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2690 -19.5808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9240 -17.5509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6193 -19.5808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5896 -20.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0238 -18.3435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3957 -20.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1826 -20.5268 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 14.5655 -16.0388 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.1245 -19.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8888 -20.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1746 -21.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2528 -16.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5735 -14.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2528 -14.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0964 -16.7182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4171 -14.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0964 -14.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 -16.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9481 -14.7044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0882 -12.7154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5503 -28.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.7419 -28.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2301 -24.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6017 -26.7522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.8801 -30.8703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6819 -23.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 6 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 6 14 1 1 0 0 7 15 1 0 0 0 11 16 1 0 0 0 11 17 1 0 0 0 11 18 1 6 0 0 15 19 1 0 0 0 16 20 1 0 0 0 17 21 1 0 0 0 19 22 1 0 0 0 20 23 1 0 0 0 22 24 1 0 0 0 23 25 1 1 0 0 24 26 1 0 0 0 24 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 2 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 39 43 1 0 0 0 41 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 45 47 1 0 0 0 45 48 2 0 0 0 46 49 1 0 0 0 49 50 1 0 0 0 49 51 1 0 0 0 49 52 2 0 0 0 50 53 1 0 0 0 54 53 1 1 0 0 54 55 1 0 0 0 54 56 1 0 0 0 55 57 1 0 0 0 55 58 1 6 0 0 56 59 1 0 0 0 57 60 1 6 0 0 58 61 1 0 0 0 59 62 1 1 0 0 61 63 1 0 0 0 61 64 1 0 0 0 61 65 2 0 0 0 62 66 1 0 0 0 62 67 1 0 0 0 66 68 2 0 0 0 66 69 1 0 0 0 67 70 2 0 0 0 68 71 1 0 0 0 69 72 2 0 0 0 71 73 2 0 0 0 71 74 1 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 16 1 0 0 0 21 23 1 0 0 0 57 59 1 0 0 0 68 70 1 0 0 0 72 73 1 0 0 0 1 75 1 1 0 0 5 76 1 1 0 0 7 77 1 1 0 0 2 78 1 6 0 0 16 79 1 6 0 0 15 80 1 1 0 0 M END > HMDB06292 > Chenodeoxycholoyl-CoA > SMP00035 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 188 34 36 0 1 0 999 V2000 2.7241 -0.6241 0.0000 C 0 0 3 0 0 0 0 0 0 3.3103 0.5966 0.0000 N 0 0 3 0 0 0 0 0 0 2.1069 -0.1759 0.0000 O 0 0 0 0 0 0 0 0 0 2.5000 -1.3241 0.0000 C 0 0 1 0 0 0 0 0 0 2.6621 0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 3.9690 0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 -0.6069 0.0000 C 0 0 1 0 0 0 0 0 0 1.7517 -1.3241 0.0000 C 0 0 1 0 0 0 0 0 0 2.9448 -1.9310 0.0000 O 0 0 0 0 0 0 0 0 0 2.6621 1.7414 0.0000 N 0 0 0 0 0 0 0 0 0 2.0103 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 3.9690 1.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0.7931 -0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 1.3138 -1.9345 0.0000 O 0 0 0 0 0 0 0 0 0 3.3138 2.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0.6345 0.3517 0.0000 O 0 0 0 0 0 0 0 0 0 3.3103 2.8655 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1172 0.3552 0.0000 P 0 0 3 0 0 0 0 0 0 -0.8655 0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1138 1.1035 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1172 -0.3966 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6172 0.3552 0.0000 P 0 0 3 0 0 0 0 0 0 -2.3690 0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6172 1.1035 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6172 -0.3966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0207 -0.0172 0.0000 C 0 0 3 0 0 0 0 0 0 -3.0207 -0.7655 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6759 0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6759 -1.1448 0.0000 C 0 0 2 0 0 0 0 0 0 -2.3690 -1.1448 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3241 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3241 -0.7655 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6759 -1.8931 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9655 -1.1448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 6 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 2 0 0 0 7 13 1 1 0 0 8 14 1 6 0 0 10 15 1 0 0 0 13 16 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 27 30 1 6 0 0 28 31 1 0 0 0 29 32 1 0 0 0 29 33 1 1 0 0 32 34 1 6 0 0 7 8 1 0 0 0 12 15 1 0 0 0 31 32 1 0 0 0 M END > HMDB01018 > UDP-D-Xylose > SMP00010 $$$$ ACD/Labs11070816212D 34 37 0 0 1 0 0 0 0 0 1 V2000 20.0301 -19.1808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6265 -19.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8283 -17.4342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3341 -11.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7193 -14.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4779 -17.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1662 -15.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3212 -13.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6221 -13.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9102 -14.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9800 -17.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1983 -18.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1743 -18.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6297 -16.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3261 -18.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7815 -16.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3261 -20.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6297 -20.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1432 -10.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0331 -11.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6093 -15.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4779 -20.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1743 -20.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1983 -16.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9334 -18.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6297 -18.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7815 -20.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7815 -18.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4779 -18.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9334 -16.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8422 -11.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0225 -20.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9334 -20.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2895 -16.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 20 1 0 0 0 0 21 5 1 6 0 0 0 29 6 1 1 0 0 0 30 7 1 1 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 24 11 1 0 0 0 0 11 12 1 0 0 0 0 25 12 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 26 1 0 0 0 0 14 16 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 22 1 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 23 32 1 1 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 28 26 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 6 0 0 0 28 3 1 1 0 0 0 26 2 1 6 0 0 0 25 1 1 6 0 0 0 24 34 1 6 0 0 0 M END > HMDB06281 > 7-a,27-dihydroxycholesterol > SMP00035 $$$$ ACD/Labs03200816152D 29 32 0 0 1 0 0 0 0 0 1 V2000 23.0085 -18.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0085 -19.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1603 -20.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3121 -19.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3121 -18.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1603 -17.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 -20.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6158 -19.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6158 -18.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 -17.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7676 -17.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7676 -16.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6158 -15.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 -16.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0325 -17.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8143 -16.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0325 -15.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4435 -14.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7444 -14.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6344 -15.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5535 -13.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9353 -14.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8252 -15.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1262 -15.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4143 -17.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8567 -20.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3121 -16.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9066 -14.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7676 -20.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 1 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 21 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 2 26 1 1 0 0 0 5 27 1 1 0 0 0 12 28 1 1 0 0 0 8 29 1 6 0 0 0 M END > HMDB01496 > 7a-Hydroxycholesterol > SMP00035 $$$$ L-Isoleucine.mol ChemDraw06100516032D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.2063 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 1 6 1 8 2 0 1 9 1 0 M END > HMDB00172 > L-Isoleucine > SMP00019; SMP00032; SMP00189; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 653 55 57 0 1 0 999 V2000 0.3103 2.2345 0.0000 N 0 0 3 0 0 0 0 0 0 -0.3897 2.0448 0.0000 C 0 0 1 0 0 0 0 0 0 0.8793 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0.5690 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6069 1.3724 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9793 2.4759 0.0000 O 0 0 0 0 0 0 0 0 0 1.4897 2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0.9207 1.0586 0.0000 N 0 0 0 0 0 0 0 0 0 1.2966 2.8793 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3414 1.3724 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1793 0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5655 2.0552 0.0000 C 0 0 1 0 0 0 0 0 0 2.1379 1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 1.5724 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7035 0.8586 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2414 2.2724 0.0000 C 0 0 0 0 0 0 0 0 0 2.1793 1.1310 0.0000 N 0 0 0 0 0 0 0 0 0 2.7655 2.2207 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4690 0.8621 0.0000 P 0 0 3 0 0 0 0 0 0 -3.2207 1.8035 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1724 0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4759 0.1379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5379 1.6621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4276 1.2862 0.0000 P 0 0 3 0 0 0 0 0 0 -4.4276 -0.1690 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4379 1.9931 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1483 1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4276 -1.6552 0.0000 P 0 0 3 0 0 0 0 0 0 -3.6448 -1.6552 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4310 -2.4379 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1448 -1.6552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9690 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2931 -1.6517 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6138 -1.2586 0.0000 C 0 0 3 0 0 0 0 0 0 -2.2931 -2.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2966 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9862 -1.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6172 -0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3103 -1.2276 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9897 -2.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0.3655 -1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 1.0414 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 1.7172 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 2.3966 -1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 1.7138 -2.3966 0.0000 O 0 0 0 0 0 0 0 0 0 3.0724 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 3.7483 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 4.4241 -1.6035 0.0000 S 0 0 0 0 0 0 0 0 0 5.1000 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 5.7759 -1.6000 0.0000 C 0 0 2 0 0 0 0 0 0 5.0966 -0.4276 0.0000 O 0 0 0 0 0 0 0 0 0 6.4517 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 5.7655 -2.3828 0.0000 C 0 0 0 0 0 0 0 0 0 7.1276 -1.5966 0.0000 O 0 0 0 0 0 0 0 0 0 6.4448 -0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 23 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 50 53 1 6 0 0 52 54 1 0 0 0 52 55 2 0 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 M END > HMDB01269 > Methylmalonyl-CoA > SMP00032; SMP00200 $$$$ Sphinganine.mol ChemDraw06080509132D 12 11 0 0 0 0 0 0 0 0999 V2000 -1.8563 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 6 0 0 3 5 1 0 0 0 5 6 1 1 0 0 5 7 1 0 0 0 7 8 1 1 0 0 7 9 1 0 0 0 9 10 1 1 0 0 9 11 1 0 0 0 11 12 1 0 0 0 M END > HMDB00247 > Sorbitol > SMP00043; SMP00064 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 377 8 8 0 0 0 999 V2000 4.6620 -11.9488 0.0000 C 0 0 0 0 0 0 0 0 0 4.4068 -12.7385 0.0000 C 0 0 0 0 0 0 0 0 0 3.9930 -11.4626 0.0000 N 0 0 0 0 0 0 0 0 0 3.5758 -12.7385 0.0000 N 0 0 0 0 0 0 0 0 0 3.3206 -11.9488 0.0000 C 0 0 0 0 0 0 0 0 0 5.1167 -13.1458 0.0000 C 0 0 0 0 0 0 0 0 0 5.8292 -12.7333 0.0000 C 0 0 0 0 0 0 0 0 0 6.5417 -13.1417 0.0000 N 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 5 2 0 0 0 2 6 1 0 0 0 1 2 2 0 0 0 6 7 1 0 0 0 1 3 1 0 0 0 7 8 1 0 0 0 M END > HMDB00870 > Histamine > SMP00044; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246; SMP00335 $$$$ Succinoadenosine.mol ChemDraw06080509002D 8 7 0 0 0 0 0 0 0 0999 V2000 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 4 7 2 0 0 0 4 8 1 0 0 0 M END > HMDB00254 > Succinic acid > SMP00057; SMP00072; SMP00136; SMP00355 $$$$ ACD/Labs01190912012D 10 9 0 0 0 0 0 0 0 0 1 V2000 27.1085 -10.0413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.5636 -6.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2604 -10.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4119 -4.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1085 -6.0516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2604 -6.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1085 -8.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2604 -8.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9568 -10.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4119 -6.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 M END > HMDB02005 > Methionine sulfoxide > SMP00033 $$$$ ISISHOST03240423112D 1 1.00000 0.00000 4410 41 41 0 0 0 999 V2000 21.6445 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 22.3590 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 23.0734 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 23.7879 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 23.0734 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 24.5024 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 18.7866 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 19.5011 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 20.2155 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 20.9300 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 20.2155 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 15.9287 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 16.6432 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 17.3577 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 18.0721 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 17.3577 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 13.0708 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 13.7853 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 14.4998 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 15.2142 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 14.4998 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 10.2167 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 10.9311 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 9.5022 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 11.6456 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 12.3601 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 11.6456 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 25.2168 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 25.9313 -9.2375 0.0000 C 0 0 0 0 0 0 0 0 0 26.6458 -8.8250 0.0000 C 0 0 0 0 0 0 0 0 0 25.9313 -10.0625 0.0000 C 0 0 0 0 0 0 0 0 0 9.5018 -7.9961 0.0000 C 0 0 0 0 0 0 0 0 0 8.7915 -9.2341 0.0000 C 0 0 0 0 0 0 0 0 0 8.7915 -7.5823 0.0000 C 0 0 0 0 0 0 0 0 0 8.0708 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 8.7880 -10.0582 0.0000 O 0 0 0 0 0 0 0 0 0 8.0708 -7.9961 0.0000 C 0 0 0 0 0 0 0 0 0 8.7880 -6.7513 0.0000 C 0 0 0 0 0 0 0 0 0 7.3570 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 8.0673 -6.3444 0.0000 O 0 0 0 0 0 0 0 0 0 9.4984 -6.3444 0.0000 O 0 0 0 0 0 0 0 0 0 20 12 1 0 0 0 10 1 1 0 0 0 4 6 1 0 0 0 22 23 1 0 0 0 1 2 1 0 0 0 22 24 1 0 0 0 12 13 1 0 0 0 23 25 2 0 0 0 3 4 1 0 0 0 25 26 1 0 0 0 13 14 2 0 0 0 25 27 1 0 0 0 26 17 1 0 0 0 7 8 1 0 0 0 6 28 1 0 0 0 14 15 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 14 16 1 0 0 0 29 31 1 0 0 0 15 7 1 0 0 0 8 9 2 0 0 0 3 5 1 0 0 0 17 18 1 0 0 0 9 10 1 0 0 0 18 19 2 0 0 0 2 3 2 0 0 0 19 20 1 0 0 0 9 11 1 0 0 0 19 21 1 0 0 0 24 32 1 0 0 0 24 33 2 0 0 0 32 34 2 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 35 39 1 0 0 0 38 40 1 0 0 0 38 41 2 0 0 0 35 37 2 0 0 0 M END > HMDB01063 > 3-Hexaprenyl-4,5-Dihydroxybenzoic acid > SMP00065 $$$$ L-Aspartic acid.mol ChemDraw06100516042D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 1 8 2 0 1 9 1 0 M END > HMDB00191 > L-Aspartic acid > SMP00007; SMP00009; SMP00019; SMP00020; SMP00059; SMP00067; SMP00129; SMP00192; SMP00207 $$$$ ISISHOST03240423112D 1 1.00000 0.00000 4045 22 23 0 1 0 999 V2000 0.8276 0.0966 0.0000 N 0 0 3 0 0 0 0 0 0 0.3103 -0.5655 0.0000 C 0 0 2 0 0 0 0 0 0 1.5828 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3034 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0.0759 -1.2828 0.0000 C 0 0 1 0 0 0 0 0 0 1.8138 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 2.0241 -0.5103 0.0000 N 0 0 0 0 0 0 0 0 0 1.2034 1.2483 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9034 -0.5655 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6759 -1.2828 0.0000 C 0 0 1 0 0 0 0 0 0 0.5172 -1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 2.5241 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6172 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1207 -1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 3.0828 0.5448 0.0000 N 0 0 0 0 0 0 0 0 0 2.6759 1.7828 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7690 0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5241 0.4034 0.0000 P 0 0 3 0 0 0 0 0 0 -3.2724 0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5207 1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5276 -0.3483 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 10 14 1 1 0 0 11 15 1 6 0 0 13 16 1 0 0 0 13 17 2 0 0 0 14 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 M END > HMDB01517 > AICAR > SMP00050 $$$$ L-Lactic acid.mol ChemDraw06100516032D 6 5 0 0 0 0 0 0 0 0999 V2000 0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 1 5 1 0 2 6 1 6 M END > HMDB00190 > L-Lactic acid > SMP00060; SMP00128; SMP00196; SMP00212; SMP00334; SMP00374 $$$$ ACD/Labs06170915052D 15 15 0 0 0 0 0 0 0 0 1 V2000 18.6879 -23.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3528 -22.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6879 -21.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3528 -20.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6826 -20.4789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6879 -19.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3528 -18.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6879 -17.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3528 -15.8714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3580 -17.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6931 -18.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3580 -19.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6931 -20.4789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3633 -20.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6983 -21.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > HMDB12948 > Formyl-5-hydroxykynurenamine > SMP00063 $$$$ Untitled Document-1 ChemDraw03200816012D 8 7 0 0 0 0 0 0 0 0999 V2000 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 M END > HMDB00134 > Fumaric acid > SMP00006; SMP00008; SMP00020; SMP00057; SMP00059; SMP00067; SMP00192; SMP00207; SMP00355 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1067 22 21 0 0 0 999 V2000 -1.6931 -0.0345 0.0000 C 0 0 3 0 0 0 0 0 0 -0.9069 0.4207 0.0000 C 0 0 3 0 0 0 0 0 0 -2.9069 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4828 0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6931 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1241 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9069 1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6931 -0.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0.6655 0.4207 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1241 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6034 -0.2172 0.0000 P 0 0 3 0 0 0 0 0 0 1.7931 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5103 -0.2172 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6034 0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6069 -1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 2.5759 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 3.3655 0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 4.1552 0.5379 0.0000 N 0 0 0 0 0 0 0 0 0 3.3655 -0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 5.1897 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 5.9759 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 6.7655 0.0862 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 3 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 15 2 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > HMDB01416 > Pantetheine 4'-phosphate > SMP00027 $$$$ ACD/Labs01200922002D 19 18 0 0 0 0 0 0 0 0 1 V2000 12.7747 -9.6586 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.5068 -9.6586 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.9087 -10.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6408 -9.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2747 -8.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2747 -10.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0068 -8.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3728 -10.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0068 -10.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4446 -10.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 -9.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 -9.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 -10.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1767 -10.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 -8.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8465 -9.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0427 -9.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9805 -10.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8465 -8.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > HMDB01285 > Geranyl-PP > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ACD/Labs11250810122D 55 57 0 0 1 0 0 0 0 0 1 V2000 28.3125 -10.0107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0353 -9.6794 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.6097 -10.7021 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.0310 -10.5553 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.5185 -12.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4822 -10.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4247 -11.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9413 -11.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5884 -9.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4231 -9.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2779 -10.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6474 -10.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7842 -10.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0934 -11.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0435 -11.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1259 -10.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3679 -9.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6941 -11.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5421 -9.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3849 -9.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1505 -11.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4772 -13.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4772 -14.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9820 -13.0345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2675 -14.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9820 -15.5096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3801 -10.9352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2228 -10.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7357 -11.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2497 -11.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5199 -11.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7334 -12.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1882 -10.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6965 -13.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9586 -13.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6965 -14.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2055 -10.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9586 -11.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4524 -10.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9820 -14.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5424 -9.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8686 -11.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2675 -13.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6269 -10.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0483 -10.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8014 -10.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4697 -10.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8911 -10.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6442 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0656 -10.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7339 -9.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1553 -9.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 -10.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9084 -10.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5767 -9.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 13 39 1 0 0 0 0 15 38 1 0 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 50 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 1 0 0 0 0 24 43 2 0 0 0 0 25 40 2 0 0 0 0 25 43 1 0 0 0 0 26 40 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 51 53 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > HMDB03944 > trans-2-Hexenoyl-CoA > SMP00051; SMP00054 $$$$ ACD/Labs01200910042D 19 19 0 0 1 0 0 0 0 0 1 V2000 23.4169 -21.7130 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.4169 -18.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8188 -17.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8188 -19.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2829 -17.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4169 -20.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2829 -16.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4169 -21.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4169 -22.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4169 -21.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5509 -16.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6849 -17.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5509 -17.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6849 -18.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5509 -19.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4169 -17.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5509 -20.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4169 -15.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4169 -14.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 12 3 1 6 0 0 0 14 4 1 1 0 0 0 16 5 1 1 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 13 11 1 6 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 6 0 0 0 18 19 1 0 0 0 0 M END > HMDB01121 > N-Acetyl-D-mannosamine 6-phosphate > SMP00045 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 349 22 24 0 1 0 999 V2000 0.9517 0.4138 0.0000 N 0 0 3 0 0 0 0 0 0 1.5793 -0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0.1897 0.1690 0.0000 C 0 0 2 0 0 0 0 0 0 1.2345 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 2.3069 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 1.6586 -0.8586 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4793 0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0621 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 2.0862 1.2310 0.0000 N 0 0 0 0 0 0 0 0 0 3.0483 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 2.4414 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1310 0.2034 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8759 -0.5690 0.0000 C 0 0 1 0 0 0 0 0 0 3.1448 -0.6897 0.0000 N 0 0 0 0 0 0 0 0 0 3.7000 0.6724 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9103 0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1414 -1.3483 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5241 -0.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3483 -0.0966 0.0000 P 0 0 3 0 0 0 0 0 0 -3.3517 -0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1724 -0.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3517 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 10 14 2 0 0 0 10 15 1 0 0 0 12 16 1 1 0 0 13 17 1 6 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 5 9 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 M END > HMDB00905 > Deoxyadenosine monophosphate > SMP00050 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 526 5 4 0 0 0 999 V2000 -0.1310 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0.5207 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7793 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1310 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0.5172 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 M END > HMDB01167 > Pyruvaldehyde > SMP00004; SMP00060; SMP00196 $$$$ ACD/Labs11180812292D 12 11 0 0 1 0 0 0 0 0 1 V2000 22.5926 -11.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8073 -11.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3778 -11.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0221 -11.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1631 -11.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3778 -13.3278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2368 -11.9252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9484 -11.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1631 -9.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4515 -11.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6663 -11.9252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4515 -9.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 1 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > HMDB03416 > D-Arginine > SMP00036 $$$$ ISISHOST03240423132D 1 1.00000 0.00000 4955 16 15 0 1 0 999 V2000 -2.5517 0.0724 0.0000 S 0 0 3 0 0 0 0 0 0 -1.9000 -0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2000 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9276 -0.5724 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1793 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2517 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6000 -0.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0.0448 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0.6931 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0.0414 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0 1.3379 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 1.9828 -0.3069 0.0000 C 0 0 1 0 0 0 0 0 0 2.6276 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 1.9793 -1.0552 0.0000 N 0 0 0 0 0 0 0 0 0 3.2759 -0.3069 0.0000 O 0 0 0 0 0 0 0 0 0 2.6241 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 1 0 0 13 15 1 0 0 0 13 16 2 0 0 0 M END > HMDB04195 > 5-L-Glutamyl-taurine > SMP00021 $$$$ ACD/Labs01190913162D 67 72 0 0 1 0 0 0 0 0 1 V2000 29.5337 -22.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3336 -15.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5337 -23.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9046 -14.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9627 -24.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9046 -12.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3916 -23.8047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3336 -12.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3916 -21.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7626 -12.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9627 -22.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0481 -14.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2481 -20.9172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7626 -15.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1061 -22.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4770 -13.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5882 -14.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6289 -17.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6685 -18.8209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1682 -14.6181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2115 -18.6876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0121 -16.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8192 -20.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0482 -16.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6316 -18.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8192 -20.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8037 -17.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5331 -17.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7759 -16.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1795 -20.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1795 -15.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2481 -22.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3336 -14.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2481 -23.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6191 -14.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9627 -23.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6191 -13.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6772 -23.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3336 -12.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6772 -22.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0481 -13.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5337 -21.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0481 -15.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3916 -22.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7626 -12.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0811 -16.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1362 -16.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9785 -19.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9351 -15.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3665 -16.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7493 -17.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9751 -14.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4136 -18.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4936 -18.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7557 -15.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7485 -18.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0614 -15.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0811 -17.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3077 -15.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0184 -18.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4601 -17.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 -19.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5996 -16.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1047 -19.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7063 -17.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3510 -20.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7926 -16.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32 1 1 6 0 0 0 1 42 1 0 0 0 0 33 2 1 1 0 0 0 2 43 1 0 0 0 0 34 3 1 1 0 0 0 35 4 1 6 0 0 0 36 5 1 6 0 0 0 37 6 1 1 0 0 0 38 7 1 1 0 0 0 39 8 1 6 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 32 1 0 0 0 0 11 40 1 0 0 0 0 12 33 1 0 0 0 0 12 41 1 0 0 0 0 13 42 2 0 0 0 0 14 43 2 0 0 0 0 15 44 2 0 0 0 0 16 45 2 0 0 0 0 17 52 2 0 0 0 0 18 53 2 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 52 1 0 0 0 0 20 55 1 0 0 0 0 21 60 1 0 0 0 0 21 62 1 0 0 0 0 22 61 1 0 0 0 0 22 63 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 44 1 6 0 0 0 41 45 1 1 0 0 0 46 50 2 0 0 0 0 46 58 1 0 0 0 0 47 51 2 0 0 0 0 47 59 1 0 0 0 0 48 54 2 0 0 0 0 48 62 1 0 0 0 0 49 55 2 0 0 0 0 49 63 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 54 56 1 0 0 0 0 55 59 1 0 0 0 0 56 58 2 0 0 0 0 57 59 2 0 0 0 0 60 64 2 0 0 0 0 61 65 2 0 0 0 0 62 66 2 0 0 0 0 63 67 2 0 0 0 0 64 66 1 0 0 0 0 65 67 1 0 0 0 0 M END > HMDB03325 > Bilirubin diglucuronide > SMP00024 $$$$ ACD/Labs08110920342D 12 11 0 0 1 0 0 0 0 0 1 V2000 16.5111 -9.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8430 -9.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9429 -11.2352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4053 -9.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5030 -8.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7678 -12.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3931 -7.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2139 -9.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8286 -8.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2728 -13.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5627 -9.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4886 -7.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > HMDB00854 > Formiminoglutamic acid > SMP00044 $$$$ Citric acid.mol ChemDraw06090516162D 13 12 0 0 0 0 0 0 0 0999 V2000 0.9207 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 1 8 2 0 1 9 1 0 5 10 2 0 5 11 1 0 7 12 2 0 7 13 1 0 M END > HMDB00094 > Citric acid > SMP00057 $$$$ Tyramine.mol ChemDraw05040512492D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9660 0.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 1.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 1.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 -0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -0.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 1.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 0.0372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -0.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 6 0 0 3 4 1 0 0 0 4 5 1 1 0 0 4 6 1 0 0 0 6 7 1 1 0 0 6 8 1 0 0 0 8 9 1 0 0 0 3 9 1 0 0 0 8 10 1 6 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 10 17 1 0 0 0 M END > HMDB00296 > Uridine > SMP00046 $$$$ ACD/Labs10100812522D 13 14 0 0 0 0 0 0 0 0 1 V2000 17.8567 -13.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1808 -11.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1808 -10.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0288 -12.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8768 -10.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2267 -10.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0288 -9.3416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4457 -9.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8768 -11.3366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4457 -11.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0288 -13.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7248 -9.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5567 -10.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 M END > HMDB11107 > 7-Methyluric acid > SMP00028 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 324 54 56 0 1 0 999 V2000 0.6207 2.7793 0.0000 N 0 0 3 0 0 0 0 0 0 0.3069 1.4759 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6931 2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0.6207 3.5379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3103 1.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0.0828 0.7724 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6931 3.5379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3483 2.3966 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0345 3.9207 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9207 1.4862 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6828 0.7724 0.0000 C 0 0 1 0 0 0 0 0 0 0.5241 0.1655 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3483 3.9138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6241 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0690 0.2345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0000 3.5379 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3517 4.6621 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6517 1.2241 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8655 0.2379 0.0000 P 0 0 3 0 0 0 0 0 0 -3.8483 1.2103 0.0000 P 0 0 3 0 0 0 0 0 0 -1.8828 0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6000 0.2207 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8724 -0.5138 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8483 -0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8414 1.9690 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6000 1.2241 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8414 -1.9069 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0621 -1.8931 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8552 -2.7931 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5966 -1.8931 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4138 -1.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7655 -1.8931 0.0000 C 0 0 3 0 0 0 0 0 0 -0.8034 -1.5966 0.0000 C 0 0 3 0 0 0 0 0 0 -1.7724 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7828 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1552 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8034 -0.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0.4966 -1.5966 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1552 -2.7207 0.0000 O 0 0 0 0 0 0 0 0 0 1.1448 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 1.7931 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 2.4448 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 3.0931 -1.5966 0.0000 N 0 0 0 0 0 0 0 0 0 2.4448 -2.7207 0.0000 O 0 0 0 0 0 0 0 0 0 3.7448 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 4.3931 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 5.0414 -1.9724 0.0000 S 0 0 0 0 0 0 0 0 0 5.6931 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 6.3414 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 5.6931 -0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 6.9897 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 7.6414 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 6.9897 -0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01484 > Acetoacetyl-CoA > SMP00016; SMP00023; SMP00032; SMP00037; SMP00051; SMP00060; SMP00071; SMP00073; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131; SMP00136; SMP00186; SMP00196 $$$$ ISISHOST03240423132D 1 1.00000 0.00000 4952 18 19 0 1 0 999 V2000 -0.1690 -0.5414 0.0000 C 0 0 2 0 0 0 0 0 0 0.6276 -0.3241 0.0000 N 0 3 0 0 0 0 0 0 0 -0.8379 -0.0586 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4241 -1.3276 0.0000 C 0 0 1 0 0 0 0 0 0 1.3517 0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0862 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5035 -0.5448 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2483 -1.3276 0.0000 C 0 0 1 0 0 0 0 0 0 0.1586 -1.9103 0.0000 O 0 0 0 0 0 0 0 0 0 1.3552 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0828 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3138 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8414 -1.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0.6345 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 2.0621 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5241 0.4793 0.0000 O 0 0 0 0 0 0 0 0 0 2.7793 0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 2.0586 2.1724 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 6 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 1 0 0 8 13 1 6 0 0 10 14 2 0 0 0 10 15 1 0 0 0 12 16 1 0 0 0 15 17 1 0 0 0 15 18 2 0 0 0 7 8 1 0 0 0 11 14 1 0 0 0 M CHG 1 2 1 M END > HMDB06809 > Nicotinate D-ribonucleoside > SMP00048 $$$$ 55 57 0 0 1 0 0 0 0 0999 V2000 24.1114 -20.4897 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 22.8802 -20.8188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1171 -21.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5807 -19.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8441 -20.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4963 -22.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2020 -20.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1901 -22.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8605 -19.3562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8019 -20.8006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1980 -22.0135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2580 -23.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3477 -21.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3421 -23.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6073 -20.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5580 -22.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4148 -22.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4509 -20.5203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8826 -21.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2112 -22.9156 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 15.7494 -22.1598 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 17.9618 -22.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1990 -24.1954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1714 -21.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7494 -24.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7310 -20.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4756 -22.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7494 -27.3647 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 17.1328 -27.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7432 -28.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4816 -27.3647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3213 -26.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5159 -27.3585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.7166 -26.6577 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 19.5159 -28.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5097 -25.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8258 -27.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7044 -25.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0205 -26.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8197 -28.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2150 -27.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4034 -26.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5981 -27.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7987 -26.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5919 -28.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9934 -27.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1878 -26.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3825 -27.2734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 32.5709 -26.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7656 -27.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5649 -25.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9601 -26.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1725 -27.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9546 -25.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1725 -25.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 M END > HMDB06870 > 3-Hydroxyisovaleryl-CoA > SMP00032 $$$$ 33 36 0 0 1 0 0 0 0 0999 V2000 19.7101 -16.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8686 -17.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5771 -17.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6974 -15.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9763 -16.6065 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 20.8686 -18.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5518 -18.5813 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4188 -16.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4758 -15.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8560 -14.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9954 -15.3151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2867 -16.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7228 -19.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4313 -19.3094 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 16.2729 -17.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1473 -14.6377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9067 -13.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2994 -15.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2794 -18.6511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4376 -20.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1857 -20.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1410 -13.2578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0893 -19.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3247 -12.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9447 -12.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5210 -13.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7111 -12.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9074 -13.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0975 -12.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9139 -14.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6340 -19.7587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5147 -14.6377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1284 -11.5297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 8 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 12 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 16 22 1 0 0 0 19 23 1 1 0 0 22 24 1 0 0 0 22 25 1 6 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 7 13 1 0 0 0 10 11 1 0 0 0 15 19 1 0 0 0 16 18 1 0 0 0 7 31 1 6 0 0 16 32 1 6 0 0 22 33 1 1 0 0 M END > HMDB06840 > 4,4-Dimethyl-5a-cholesta-8-en-3b-ol > SMP00023 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1089 15 14 0 1 0 999 V2000 -0.6276 -1.2345 0.0000 P 0 0 3 0 0 0 0 0 0 -0.6138 -0.4448 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4483 -1.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0.2034 -1.2483 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6379 -2.0172 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6138 0.4069 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3517 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0.1207 0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0897 0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3517 1.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0.8586 0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 1.6793 0.4069 0.0000 P 0 0 3 0 0 0 0 0 0 2.5103 0.3931 0.0000 O 0 0 0 0 0 0 0 0 0 1.6897 1.1966 0.0000 O 0 0 0 0 0 0 0 0 0 1.6690 -0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 6 2 1 1 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 M END > HMDB01294 > 2,3-Diphosphoglyceric acid > SMP00040; SMP00128 $$$$ ACD/Labs11060811062D 30 33 0 0 1 0 0 0 0 0 1 V2000 25.8158 -10.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2833 -12.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1552 -16.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7757 -14.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8652 -12.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1562 -11.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4967 -13.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6543 -16.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9088 -17.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8973 -17.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2842 -15.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0263 -16.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4132 -14.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1150 -19.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4173 -19.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6024 -9.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5248 -10.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2057 -13.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2440 -18.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9416 -18.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8371 -14.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6309 -16.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3286 -16.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5463 -18.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5020 -17.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1996 -17.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5866 -15.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3114 -9.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8126 -19.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7197 -19.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 26 3 1 1 0 0 0 27 4 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 11 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 28 2 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 20 29 1 6 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 6 0 0 0 M END > HMDB06894 > 3a,7a-Dihydroxy-5b-cholestan-26-al > SMP00035 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4470 59 61 0 0 0 999 V2000 0.0103 2.5655 0.0000 N 0 0 3 0 0 0 0 0 0 -0.2759 1.3552 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2069 2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0.0138 3.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4931 0.7000 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8517 1.7724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2069 3.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8207 2.2103 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5966 3.6241 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2000 0.7000 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0793 0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4207 1.3655 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8207 3.6172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4207 2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5552 0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0724 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4207 3.2655 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8207 4.3138 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2966 0.2069 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0276 1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2448 0.8690 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9793 0.1897 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3034 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1379 1.1069 0.0000 P 0 0 3 0 0 0 0 0 0 -4.1379 -0.3655 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1310 1.8103 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8379 1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1345 -1.7897 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4069 -1.7724 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1448 -2.6103 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8345 -1.7759 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8103 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2034 -1.7724 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6000 -1.4276 0.0000 C 0 0 3 0 0 0 0 0 0 -2.2138 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2207 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9966 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 -0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3931 -1.4276 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9966 -2.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0.2069 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0.8103 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 1.4172 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 2.0172 -1.4276 0.0000 N 0 0 0 0 0 0 0 0 0 1.4172 -2.4690 0.0000 O 0 0 0 0 0 0 0 0 0 2.6207 -1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 3.2241 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 3.8241 -1.7724 0.0000 S 0 0 0 0 0 0 0 0 0 4.4310 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 5.0310 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 4.4241 -0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 5.6345 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 6.2345 -1.7793 0.0000 C 0 0 0 0 0 0 0 0 0 6.8414 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 6.8379 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 7.4379 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 7.4310 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 6.8172 0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 6.2069 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 23 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 M END > HMDB06404 > Decanoyl-CoA (n-C10:0CoA) > SMP00051; SMP00054 $$$$ ACD/Labs11250816562D 16 16 0 0 1 0 0 0 0 0 1 V2000 25.4547 -12.4935 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.9698 -11.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1221 -12.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9397 -13.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5573 -9.3940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7669 -9.3078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7998 -10.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3544 -11.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9193 -10.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7873 -12.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7368 -9.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1493 -11.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2519 -9.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6644 -11.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5844 -10.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8394 -11.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 2 0 0 0 0 2 12 1 0 0 0 0 5 11 1 0 0 0 0 13 6 1 6 0 0 0 15 7 1 6 0 0 0 16 8 1 1 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 13 11 1 1 0 0 0 14 12 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > HMDB03971 > Beta-D-Fructose 6-phosphate > SMP00058 $$$$ ACD/Labs12030810362D 25 28 0 0 1 0 0 0 0 0 1 V2000 32.2526 -5.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4080 -10.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4291 -8.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2772 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5809 -8.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5809 -6.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0669 -8.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0562 -10.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2772 -6.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4291 -6.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4504 -10.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8394 -8.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8394 -6.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 -10.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6156 -7.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8342 -8.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5809 -5.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0771 -7.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8121 -10.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5735 -8.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5623 -10.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4457 -7.3865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2899 -9.5217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.7599 -9.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.0604 -11.3151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 1 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 6 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 1 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 1 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 25 1 1 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END > HMDB06770 > 5b-Dihydrotestosterone > SMP00068 $$$$ ACD/Labs12080810082D 14 15 0 0 1 0 0 0 0 0 1 V2000 31.4505 -10.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8073 -9.0711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8073 -10.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4505 -9.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7314 -9.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2129 -9.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7314 -10.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0379 -9.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5218 -9.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5218 -10.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9508 -9.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9508 -10.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2364 -9.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2364 -10.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 6 0 0 0 7 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 M END > HMDB04067 > Leucodopachrome > SMP00006 $$$$ ACD/Labs10100811132D 27 29 0 0 1 0 0 0 0 0 1 V2000 17.9958 -10.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4295 -13.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7790 -14.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6739 -10.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7332 -15.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4090 -9.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6272 -10.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5813 -15.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7332 -13.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4090 -12.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5813 -17.0217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4295 -15.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5813 -13.0322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9981 -15.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9981 -13.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4202 -8.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4753 -11.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2395 -12.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9615 -9.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7485 -9.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5042 -8.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7777 -11.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6739 -11.6104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4233 -10.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1005 -11.0784 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.9633 -9.7245 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 23.4017 -10.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 6 0 0 0 7 10 1 0 0 0 0 7 17 1 6 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 15 1 1 0 0 0 10 23 1 0 0 0 0 18 25 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > HMDB04112 > Adenylylselenate > SMP00029 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 642 13 13 0 1 0 999 V2000 0.0897 -0.0034 0.0000 C 0 0 3 0 0 0 0 0 0 -0.5207 0.4310 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1414 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0.8034 0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1241 -0.0034 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8966 -0.7241 0.0000 C 0 0 1 0 0 0 0 0 0 1.5517 0.2310 0.0000 P 0 0 3 0 0 0 0 0 0 -1.8345 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3379 -1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 2.3000 0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 1.5483 0.9828 0.0000 O 0 0 0 0 0 0 0 0 0 1.5483 -0.5172 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9897 0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 1 0 0 6 9 1 6 0 0 7 10 1 0 0 0 7 11 1 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 5 6 1 0 0 0 M END > HMDB01351 > Deoxyribose 1-phosphate > SMP00031; SMP00046 $$$$ Untitled Document-4 ChemDraw05110710052D 32 35 0 0 0 0 0 0 0 0999 V2000 -3.5416 -1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 -2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -3.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -3.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -2.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -0.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -0.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 2.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 3.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 2.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 -2.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -3.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 -0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 -2.2560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 18 25 1 6 22 26 1 1 12 27 1 1 9 28 1 1 5 29 1 1 2 30 1 1 10 31 1 6 11 32 1 6 M END > HMDB02103 > 27-Hydroxycholesterol > SMP00035; SMP00318 $$$$ 5839 -OEChem-04220913302D 26 29 0 1 0 0 0 0 0999 V2000 4.7950 0.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 2.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9391 2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5271 -1.2208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3931 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 -0.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7510 -1.2277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6610 0.2792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5271 0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.5839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3393 -1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9229 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -2.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6500 1.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 -1.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 1 0 0 0 11 12 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 1 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 19 23 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 M END > 11 1 5 10 21 5 13 22 5 6 27 6 7 28 5 8 20 5 9 29 6 $$$$ > HMDB00037 > Aldosterone > SMP00130; SMP00132; SMP00133; SMP00134; SMP00135; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00371; SMP00373 $$$$ Argininosuccinic acid.mol ChemDraw06090516352D 20 19 0 0 0 0 0 0 0 0999 V2000 -3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 1 8 2 0 1 9 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 2 0 17 19 1 0 16 17 1 0 16 20 1 1 12 13 1 0 11 12 1 0 10 11 2 0 2 10 1 0 M END > HMDB00052 > Argininosuccinic acid > SMP00001; SMP00003; SMP00020; SMP00059; SMP00067; SMP00192; SMP00207; SMP00357 $$$$ Untitled Document-1 ChemDraw03030811002D 63 63 0 0 0 0 0 0 0 0999 V2000 -12.8605 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7184 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 1 7 2 0 0 0 4 8 2 0 0 0 3 9 1 0 0 0 10 11 1 0 0 0 6 10 1 0 0 0 12 13 1 0 0 0 5 12 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 2 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 2 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 2 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 48 55 1 0 0 0 44 56 1 0 0 0 40 57 1 0 0 0 36 58 1 0 0 0 32 59 1 0 0 0 28 60 1 0 0 0 24 61 1 0 0 0 20 62 1 0 0 0 16 63 1 0 0 0 2 14 1 0 0 0 M END > HMDB01072 > Coenzyme Q10 > SMP00355 $$$$ ACD/Labs06090910102D 50 52 0 0 0 0 0 0 0 0 1 V2000 23.6372 -9.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9408 -9.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1817 -11.7664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3335 -13.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 -11.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6372 -12.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4854 -11.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 -10.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3335 -12.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 -22.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9408 -17.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2445 -21.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6372 -20.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3963 -14.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0926 -23.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5481 -16.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9408 -12.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 -14.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5744 -23.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5744 -26.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0299 -24.4015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 -26.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 -22.4065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1190 -24.4015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2445 -17.7515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9671 -26.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7262 -24.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7262 -25.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8781 -23.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4226 -24.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4226 -25.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 -23.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1817 -23.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9408 -20.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9408 -21.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0926 -19.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2445 -16.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1190 -25.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0926 -15.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1817 -22.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3335 -24.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0926 -18.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4854 -22.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3335 -21.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4854 -23.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6372 -21.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0926 -14.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0926 -22.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3963 -15.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9408 -13.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 10 32 2 0 0 0 0 11 42 2 0 0 0 0 12 48 1 0 0 0 0 13 46 2 0 0 0 0 14 49 1 0 0 0 0 15 48 2 0 0 0 0 16 49 2 0 0 0 0 17 50 1 0 0 0 0 18 50 2 0 0 0 0 19 27 1 0 0 0 0 19 30 1 0 0 0 0 20 28 1 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 21 33 1 0 0 0 0 22 31 1 0 0 0 0 22 38 1 0 0 0 0 23 35 1 0 0 0 0 23 46 1 0 0 0 0 24 32 1 0 0 0 0 24 38 2 0 0 0 0 25 37 1 0 0 0 0 25 42 1 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 40 2 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 48 1 0 0 0 0 36 42 1 0 0 0 0 37 39 1 0 0 0 0 37 49 1 0 0 0 0 39 47 1 0 0 0 0 40 44 1 0 0 0 0 41 45 2 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 47 50 1 0 0 0 0 5 17 1 0 0 0 0 M END > HMDB06826 > Tetrahydrofolyl-[Glu](n) > SMP00005 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1358 10 9 0 0 0 999 V2000 -0.8000 -0.2000 0.0000 C 0 0 3 0 0 0 0 0 0 -0.0828 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4793 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7759 -1.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0.6310 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2034 -0.1621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5069 1.0690 0.0000 O 0 0 0 0 0 0 0 0 0 1.3552 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 2.0690 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 2.7931 0.1621 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 M END > HMDB01263 > Allysine > SMP00037; SMP00186 $$$$ Aminoadipic acid.mol ChemDraw06090516352D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 7 2 0 1 8 1 0 6 9 2 0 6 10 1 0 2 11 1 0 M END > HMDB00510 > Aminoadipic acid > SMP00037; SMP00186 $$$$ ACD/Labs11240816372D 60 62 0 0 1 0 0 0 0 0 1 V2000 22.4740 -10.7771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1968 -10.4458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.7712 -11.4685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.1925 -11.3217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.6800 -12.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6437 -11.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5862 -12.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1028 -11.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7499 -9.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5846 -9.8926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4394 -10.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8089 -10.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9457 -11.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2549 -12.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2874 -10.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2050 -12.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5294 -10.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8556 -12.0748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7036 -10.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7333 -11.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5464 -10.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3120 -11.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 -13.9621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 -15.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -13.8009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 -15.0385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -16.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5416 -11.7016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3843 -11.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8972 -11.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4112 -12.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 -12.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8949 -13.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 -11.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 -14.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1201 -14.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 -15.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3670 -11.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -15.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1201 -11.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6139 -11.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7039 -10.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0301 -12.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 -14.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7884 -11.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0699 -10.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7382 -10.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3168 -10.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4913 -10.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6485 -10.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2098 -11.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1596 -10.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8954 -10.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9629 -11.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9127 -10.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5810 -10.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6312 -11.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2271 -11.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0526 -10.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8057 -11.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 58 1 0 0 0 0 1 60 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 1 0 0 0 7 31 1 0 0 0 0 8 34 1 0 0 0 0 13 41 1 0 0 0 0 40 16 1 6 0 0 0 19 45 2 0 0 0 0 50 20 1 6 0 0 0 21 57 2 0 0 0 0 22 58 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 39 1 0 0 0 0 26 44 2 0 0 0 0 27 39 1 0 0 0 0 28 45 1 0 0 0 0 28 51 1 0 0 0 0 29 57 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 45 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 58 1 0 0 0 0 54 57 1 0 0 0 0 55 56 1 0 0 0 0 59 60 1 0 0 0 0 M END > HMDB03938 > (S)-Hydroxydecanoyl-CoA > SMP00051 $$$$ ACD/Labs12180815122D 24 24 0 0 0 0 0 0 0 0 1 V2000 25.3605 -18.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8045 -20.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0901 -14.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6611 -14.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7730 -19.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9480 -19.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4875 -19.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2020 -19.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2335 -19.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9165 -19.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5191 -19.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6310 -19.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8045 -19.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3454 -19.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0901 -19.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3756 -19.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6611 -19.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6611 -18.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6611 -16.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6611 -16.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9466 -18.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9466 -17.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3756 -15.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3756 -14.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 M END > HMDB04693 > 11H-14,15-EETA > SMP00075 $$$$ Xylulose-5-phosphate.mol ChemDraw06070513222D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 2 13 2 0 0 0 1 14 2 0 0 0 1 15 1 0 0 0 M END > HMDB00881 > Xanthurenic acid > SMP00063 $$$$ ACD/Labs01190911002D 12 11 0 0 1 0 0 0 0 0 1 V2000 27.1827 -16.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8972 -18.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8972 -15.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1827 -17.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0406 -17.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3262 -15.9313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7552 -15.9313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6117 -16.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6117 -17.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8972 -15.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8972 -17.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0406 -16.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 8 6 1 1 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > HMDB00828 > Ureidosuccinic acid > SMP00046; SMP00067; SMP00192 $$$$ ACD/Labs0615071007 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 11 11 0 0 0 M V30 BEGIN ATOM M V30 1 O 18.1283 -15.1961 0 0 M V30 2 O 16.9766 -17.1911 0 0 M V30 3 N 20.432 -15.1961 0 0 M V30 4 N 20.432 -19.1861 0 0 M V30 5 C 21.5839 -19.8511 0 0 M V30 6 C 19.2803 -15.8611 0 0 M V30 7 C 18.1283 -17.8561 0 0 M V30 8 C 19.2803 -17.1911 0 0 M V30 9 C 20.432 -17.8561 0 0 M V30 10 C 19.2803 -19.8511 0 0 M V30 11 C 18.1283 -19.1861 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 6 M V30 2 2 2 7 M V30 3 1 3 6 M V30 4 1 4 5 M V30 5 1 4 9 M V30 6 1 4 10 M V30 7 1 6 8 M V30 8 1 7 8 M V30 9 1 7 11 M V30 10 2 8 9 M V30 11 2 10 11 M V30 END BOND M V30 END CTAB M END > HMDB04194 > N1-Methyl-4-pyridone-3-carboxamide > SMP00048 $$$$ ISISHOST03240423062D 1 1.00000 0.00000 2165 17 17 0 0 0 999 V2000 -0.0586 -0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0621 0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7069 -0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 -1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 1.5759 -0.5345 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7103 0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0.5897 0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7069 -1.6035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0586 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 2.2276 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7138 1.4034 0.0000 C 0 0 3 0 0 0 0 0 0 2.2310 -1.6586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3621 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0655 1.7793 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3621 2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0103 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 16 1 0 0 0 14 17 2 0 0 0 9 10 2 0 0 0 M END > HMDB01200 > N'-Formylkynurenine > SMP00063 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 167 8 7 0 0 0 999 V2000 0.6034 -0.1862 0.0000 P 0 0 3 0 0 0 0 0 0 -0.1483 -0.1897 0.0000 O 0 0 0 0 0 0 0 0 0 1.3828 -0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 0.6000 0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0.6069 -0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7966 0.1828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4483 -0.1897 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7966 0.9345 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 M END > HMDB01096 > Carbamoylphosphate > SMP00009; SMP00020; SMP00046; SMP00059; SMP00072; SMP00205; SMP00207 $$$$ ACD/Labs10140812142D 27 29 0 0 1 0 0 0 0 0999 V2000 32.3862 -21.3893 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 33.4455 -22.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0869 -21.8048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8602 -19.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6802 -21.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -23.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9515 -20.9562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6598 -23.0572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3058 -19.9964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9385 -21.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9085 -24.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8454 -21.7462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2786 -23.0572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0694 -24.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0965 -23.2620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0445 -20.9503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5463 -21.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8279 -24.3857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4343 -22.1734 0.0000 Se 0 3 3 0 0 0 0 0 0 0 0 0 25.2170 -21.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3763 -23.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0056 -22.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7999 -21.4711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5885 -22.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7999 -20.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3771 -21.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5885 -23.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M CHG 1 19 1 M END > HMDB11118 > Se-Adenosylselenomethionine > SMP00029 $$$$ ACD/Labs01190913482D 36 40 0 0 1 0 0 0 0 0 1 V2000 26.8383 -14.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0080 -15.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5548 -14.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0674 -13.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4145 -11.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9018 -13.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7727 -11.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3520 -17.5768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8014 -14.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6280 -15.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8014 -15.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6216 -16.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6456 -13.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1965 -14.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0038 -14.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2601 -13.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5820 -14.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8014 -15.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3724 -15.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0869 -16.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7091 -12.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0869 -14.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0635 -15.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3724 -15.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5820 -16.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8570 -15.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1001 -17.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0750 -16.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3593 -17.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9654 -12.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0680 -17.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6150 -17.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8433 -17.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2094 -16.5399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 -15.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5709 -16.7570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 6 0 0 0 17 1 1 1 0 0 0 14 2 1 1 0 0 0 15 3 1 6 0 0 0 16 4 1 1 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 11 9 1 1 0 0 0 12 10 1 1 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 18 34 1 6 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 6 0 0 0 20 27 1 0 0 0 0 20 36 1 1 0 0 0 21 30 1 6 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 M END > HMDB03193 > Testosterone glucuronide > SMP00068 $$$$ Indoleacetic acid.mol ChemDraw06100516042D 13 14 0 0 0 0 0 0 0 0999 V2000 0.5538 -0.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 -0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 -0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 -1.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 1 9 1 0 4 9 2 0 10 11 1 0 10 12 2 0 10 13 1 0 2 11 1 0 M END > HMDB00197 > Indoleacetic acid > SMP00063 $$$$ ACD/Labs09250817312D 13 13 0 0 0 0 0 0 0 0 1 V2000 24.1252 -16.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9734 -15.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9734 -14.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8216 -13.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6698 -14.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6698 -15.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8216 -16.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 -13.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8216 -12.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1252 -13.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3662 -14.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9734 -11.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6698 -11.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 M END > HMDB06954 > 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate > SMP00017 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 508 16 17 0 1 0 999 V2000 -0.2655 -0.0241 0.0000 C 0 0 2 0 0 0 0 0 0 0.5276 0.2414 0.0000 N 0 0 3 0 0 0 0 0 0 -0.9103 0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5069 -0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 1.1483 -0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0.7000 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5828 -0.0379 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3345 -0.8276 0.0000 C 0 0 1 0 0 0 0 0 0 1.9379 -0.0517 0.0000 N 0 0 0 0 0 0 0 0 0 0.9828 -1.1241 0.0000 O 0 0 0 0 0 0 0 0 0 1.4828 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3724 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8276 -1.4966 0.0000 O 0 0 0 0 0 0 0 0 0 2.1069 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9828 -0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 2.8931 1.0172 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 2 0 0 0 7 12 1 1 0 0 8 13 1 6 0 0 9 14 1 0 0 0 12 15 1 0 0 0 14 16 2 0 0 0 7 8 1 0 0 0 11 14 1 0 0 0 M END > HMDB00012 > Deoxyuridine > SMP00046; SMP00202 $$$$ ACD/Labs10090813472D 26 29 0 0 1 0 0 0 0 0 1 V2000 31.1035 -17.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1035 -18.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2553 -19.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4071 -18.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4071 -17.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2553 -16.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5589 -19.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7107 -18.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7107 -17.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5589 -16.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8625 -16.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8625 -15.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7107 -14.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5589 -15.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1274 -17.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9092 -16.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1274 -15.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5384 -13.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6485 -12.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.8394 -13.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.2504 -12.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0954 -14.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0778 -13.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4071 -14.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9516 -19.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4071 -16.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 12 22 1 0 0 0 0 22 23 2 0 0 0 0 14 24 1 0 0 0 0 2 25 1 6 0 0 0 5 26 1 0 0 0 0 M END > HMDB06753 > 3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al > SMP00130 $$$$ ACD/Labs0704071055 9 8 0 0 0 0 0 0 0 0 1 V2000 29.6376 -8.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9411 -6.6944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7895 -4.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0307 -6.6944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3342 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4860 -6.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1825 -6.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6376 -6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7895 -6.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > HMDB06272 > 5-Amino-2-oxopentanoic acid > SMP00036; SMP00054 $$$$ Glycine.mol ChemDraw06100516052D 5 4 0 0 0 0 0 0 0 0999 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 M END > HMDB00123 > Glycine > SMP00004; SMP00009; SMP00015; SMP00024; SMP00033; SMP00035; SMP00193; SMP00223 $$$$ Adenosine 3',5'-diphosphate.mol ChemDraw06130516332D 27 29 0 0 0 0 0 0 0 0999 V2000 0.6401 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 -0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 0.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 1.1836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 2.3401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 0.3749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 1.0429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 2.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -0.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -1.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 -1.6706 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 1.3368 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 1.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -2.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 2.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -0.8959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 1.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 1 6 5 2 1 0 3 1 1 0 6 9 1 0 14 7 1 0 7 8 2 0 8 6 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 14 2 0 9 10 1 0 13 14 1 0 13 15 1 0 4 6 1 0 3 16 1 1 1 17 1 1 17 18 1 0 19 20 2 0 18 21 2 0 19 22 1 0 18 23 1 0 18 24 1 0 19 25 1 0 2 26 1 6 26 27 1 0 27 19 1 0 M END > HMDB00061 > Adenosine 3',5'-diphosphate > SMP00041 $$$$ Phosphatidyl ethanolamine.mol ChemDraw06080513492D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 7 12 2 0 0 0 4 7 1 0 0 0 M END > HMDB00205 > Phenylpyruvic acid > SMP00008; SMP00206 $$$$ ACD/Labs01190908372D 11 10 0 0 1 0 0 0 0 0 2 V2000 23.1098 -10.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9663 -10.6583 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 22.3953 -10.6583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5388 -9.4208 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.8242 -8.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9663 -9.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3953 -9.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6808 -9.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1098 -9.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6808 -10.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8242 -9.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 8 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 M CHG 2 2 -1 4 -1 M END > HMDB02273 > 4-Hydroxy-L-glutamic acid > SMP00020; SMP00207 $$$$ ACD/Labs02190910522D 17 16 0 0 0 0 0 0 0 0 1 V2000 19.4641 -6.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6105 -7.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3179 -7.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4641 -5.4358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.7568 -6.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1715 -6.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9706 -7.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1715 -5.4358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.1168 -6.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2632 -7.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2632 -8.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5444 -6.7844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0252 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8789 -5.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7325 -4.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0252 -3.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8786 -6.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 M END > HMDB06868 > S-(2-Methylpropionyl)-dihydrolipoamide-E > SMP00032 $$$$ ACD/Labs01200910032D 25 24 0 0 1 0 0 0 0 0 1 V2000 25.7860 -18.4221 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2121 -17.5971 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.9266 -17.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0701 -15.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7845 -18.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4976 -18.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7996 -16.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6246 -18.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6425 -18.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5004 -17.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7860 -15.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4990 -16.7721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3570 -16.7721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3555 -17.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0701 -16.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6411 -17.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7680 -17.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9430 -16.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7845 -17.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2135 -17.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9280 -16.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6425 -17.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0714 -17.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0714 -18.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7860 -16.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 16 1 0 0 0 0 15 4 1 1 0 0 0 5 19 2 0 0 0 0 9 22 2 0 0 0 0 10 25 1 0 0 0 0 11 25 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 23 13 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > HMDB01117 > 4-Phosphopantothenoylcysteine > SMP00027 $$$$ ACD/Labs12030811102D 40 40 0 0 0 0 0 0 0 0 1 V2000 20.2604 -32.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2604 -29.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8677 -32.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4751 -17.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4751 -16.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1715 -21.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1715 -20.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3233 -18.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7788 -13.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6269 -14.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0196 -22.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7788 -12.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3233 -19.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6269 -15.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8677 -24.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8677 -25.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0196 -23.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9306 -10.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9306 -11.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0825 -9.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7159 -26.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1715 -17.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4751 -13.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8677 -21.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0825 -8.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7159 -27.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5641 -28.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7788 -9.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5641 -25.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2343 -7.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5641 -29.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2343 -6.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4122 -30.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7159 -30.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4122 -31.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3862 -5.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0825 -5.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7159 -31.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5641 -32.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2604 -33.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 40 1 0 0 0 0 2 33 2 0 0 0 0 3 38 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 38 39 1 0 0 0 0 M END > HMDB06818 > 2-Hexaprenyl-6-methoxy-1,4-benzoquinone > SMP00065 $$$$ ACD/Labs0117082018 28 27 0 0 0 0 0 0 0 0 1 V2000 13.3047 -5.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4566 -7.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4300 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2783 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5818 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1263 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7337 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9747 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8855 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8229 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0373 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6710 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1890 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5192 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3408 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3674 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4928 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2155 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6445 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0639 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7963 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9119 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9481 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7602 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0999 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6084 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.2518 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4566 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > HMDB02356 > Hexacosanoic acid > SMP00052 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 90 16 16 0 1 0 999 V2000 -2.1345 1.3897 0.0000 P 0 0 3 0 0 0 0 0 0 -1.1862 1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0828 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1483 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1483 2.3379 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8172 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0.1586 -0.0034 0.0000 C 0 0 2 0 0 0 0 0 0 0.1690 -0.9414 0.0000 C 0 0 2 0 0 0 0 0 0 0.9759 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0.9931 -1.4103 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6379 -1.4276 0.0000 O 0 0 0 0 0 0 0 0 0 1.8035 0.0138 0.0000 C 0 0 3 0 0 0 0 0 0 1.8103 -0.9310 0.0000 C 0 0 2 0 0 0 0 0 0 1.0000 -2.3552 0.0000 O 0 0 0 0 0 0 0 0 0 2.6172 0.4931 0.0000 O 0 0 0 0 0 0 0 0 0 2.6345 -1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 7 6 1 1 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 11 1 6 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 14 1 1 0 0 12 15 1 4 0 0 13 16 1 6 0 0 12 13 1 0 0 0 M END > HMDB01401 > Glucose 6-phosphate > SMP00010; SMP00011; SMP00031; SMP00040; SMP00043; SMP00058; SMP00128 $$$$ ACD/Labs11260812392D 1 0 0 0 0 0 0 0 0 0 2 V2000 13.9017 -15.1208 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 2 M END > HMDB00464 > Calcium > SMP00083; SMP00084; SMP00087; SMP00096; SMP00106; SMP00116; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00323; SMP00324; SMP00325; SMP00326; SMP00327; SMP00328; SMP00329; SMP00330; SMP00331; SMP00332; SMP00359; SMP00366; SMP00367; SMP00368; SMP00375; SMP00376; SMP00377; SMP00378; SMP00379; SMP00380; SMP00381; SMP00382 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 20 23 25 0 1 0 999 V2000 0.9379 0.4690 0.0000 N 0 0 3 0 0 0 0 0 0 1.5724 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0.1793 0.2207 0.0000 C 0 0 2 0 0 0 0 0 0 1.2241 1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 2.3034 0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 1.6517 -0.8103 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4966 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0759 -0.5207 0.0000 C 0 0 1 0 0 0 0 0 0 2.0828 1.2931 0.0000 N 0 0 0 0 0 0 0 0 0 3.0483 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 2.4379 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1517 0.2552 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8966 -0.5207 0.0000 C 0 0 1 0 0 0 0 0 0 0.3138 -1.1931 0.0000 O 0 0 0 0 0 0 0 0 0 3.1448 -0.6414 0.0000 N 0 0 0 0 0 0 0 0 0 3.7034 0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9345 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1621 -1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5483 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3759 -0.0379 0.0000 P 0 0 3 0 0 0 0 0 0 -3.3793 -0.8655 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2000 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3793 0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB00045 > Adenosine monophosphate > SMP00019; SMP00050; SMP00059; SMP00083; SMP00084; SMP00087; SMP00096; SMP00106; SMP00116; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00260; SMP00261; SMP00262; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00391 $$$$ ACD/Labs01260910482D 61 68 0 0 0 0 0 0 0 0 2 V2000 25.7434 -27.0734 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 23.0055 -22.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0381 -26.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9686 -35.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 -34.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5522 -31.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 -30.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7655 -25.3671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8090 -28.9222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8468 -27.1668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8574 -27.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1157 -23.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7245 -24.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4152 -23.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3274 -22.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8499 -24.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8499 -29.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4587 -30.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7679 -29.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1590 -30.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 -20.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4685 -24.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1058 -24.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2471 -32.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1494 -29.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5383 -28.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4948 -26.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1808 -22.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7530 -27.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1208 -26.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5118 -29.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0727 -19.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1208 -28.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7530 -26.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8648 -26.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3762 -32.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8648 -27.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 -28.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7137 -33.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6062 -18.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8062 -25.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6526 -29.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8179 -17.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8114 -25.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8062 -28.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3513 -16.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5021 -34.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5630 -15.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4960 -17.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7146 -30.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5795 -28.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0966 -14.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3083 -13.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8418 -11.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0535 -10.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9864 -13.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5871 -9.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7987 -8.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3323 -7.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4769 -8.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6431 -24.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 44 2 0 0 0 0 4 47 1 0 0 0 0 5 47 2 0 0 0 0 6 50 1 0 0 0 0 7 50 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 26 2 0 0 0 0 10 27 1 0 0 0 0 11 30 1 0 0 0 0 11 33 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 20 36 1 0 0 0 0 21 32 1 0 0 0 0 22 30 2 0 0 0 0 23 27 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 27 34 1 0 0 0 0 29 34 2 0 0 0 0 29 38 1 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 32 40 1 0 0 0 0 33 37 1 0 0 0 0 34 44 1 0 0 0 0 35 37 2 0 0 0 0 35 41 1 0 0 0 0 37 45 1 0 0 0 0 38 42 1 0 0 0 0 39 47 1 0 0 0 0 40 43 2 0 0 0 0 42 50 1 0 0 0 0 43 46 1 0 0 0 0 43 49 1 0 0 0 0 45 51 2 0 0 0 0 46 48 1 0 0 0 0 48 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 53 56 1 0 0 0 0 54 55 1 0 0 0 0 55 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 61 44 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 11 1 1 0 0 0 0 1 10 1 0 0 0 0 M CHG 1 1 2 M END > HMDB06901 > Heme A > SMP00024 $$$$ ACD/Labs0731061521 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 43 46 0 0 0 M V30 BEGIN ATOM M V30 1 C 17.6303 -17.2905 0 0 M V30 2 C 17.2193 -16.0256 0 0 M V30 3 C 18.0003 -14.9497 0 0 M V30 4 C 17.2193 -13.8737 0 0 M V30 5 C 17.6303 -12.6088 0 0 M V30 6 C 16.7403 -11.6208 0 0 M V30 7 C 17.0163 -10.32 0 0 M V30 8 C 15.8644 -9.655 0 0 M V30 9 C 14.8764 -10.545 0 0 M V30 10 N 15.4174 -11.7598 0 0 M V30 11 C 13.5756 -10.268 0 0 M V30 12 C 12.6856 -11.2569 0 0 M V30 13 C 11.3627 -11.1179 0 0 M V30 14 C 10.8217 -12.3328 0 0 M V30 15 C 11.8107 -13.2228 0 0 M V30 16 O 11.6717 -14.5447 0 0 M V30 17 N 12.9626 -12.5578 0 0 M V30 18 C 9.5208 -12.6088 0 0 M V30 19 C 10.6977 -9.966 0 0 M V30 20 C 11.3627 -8.8141 0 0 M V30 21 C 15.7254 -8.3321 0 0 M V30 22 C 18.2313 -9.779 0 0 M V30 23 C 18.3702 -8.4561 0 0 M V30 24 C 19.5852 -7.9151 0 0 M V30 25 O 20.6611 -8.6971 0 0 M V30 26 O 19.7242 -6.5922 0 0 M V30 27 N 15.9544 -14.2847 0 0 M V30 28 C 15.9544 -15.6146 0 0 M V30 29 C 14.8785 -16.3966 0 0 M V30 30 C 15.0174 -17.7185 0 0 M V30 31 N 14.0286 -18.6085 0 0 M V30 32 C 14.5695 -19.8234 0 0 M V30 33 O 13.9045 -20.9754 0 0 M V30 34 C 15.8924 -19.6844 0 0 M V30 35 C 16.1694 -18.3835 0 0 M V30 36 C 17.3843 -17.8435 0 0 M V30 37 C 16.7823 -20.6734 0 0 M V30 38 C 18.0833 -20.3964 0 0 M V30 39 C 19.3302 -14.9497 0 0 M V30 40 C 19.9952 -13.7977 0 0 M V30 41 C 21.3251 -13.7977 0 0 M V30 42 O 21.9901 -14.9497 0 0 M V30 43 O 21.9901 -12.6458 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 2 2 3 M V30 3 1 2 28 M V30 4 1 3 4 M V30 5 1 3 39 M V30 6 2 4 5 M V30 7 1 4 27 M V30 8 1 5 6 M V30 9 2 6 7 M V30 10 1 6 10 M V30 11 1 7 8 M V30 12 1 7 22 M V30 13 2 8 9 M V30 14 1 8 21 M V30 15 1 9 10 M V30 16 1 9 11 M V30 17 2 11 12 M V30 18 1 12 13 M V30 19 1 12 17 M V30 20 2 13 14 M V30 21 1 13 19 M V30 22 1 14 15 M V30 23 1 14 18 M V30 24 2 15 16 M V30 25 1 15 17 M V30 26 2 19 20 M V30 27 1 22 23 M V30 28 1 23 24 M V30 29 2 24 25 M V30 30 1 24 26 M V30 31 1 27 28 M V30 32 2 28 29 M V30 33 1 29 30 M V30 34 2 30 31 M V30 35 1 30 35 M V30 36 1 31 32 M V30 37 2 32 33 M V30 38 1 32 34 M V30 39 2 34 35 M V30 40 1 34 37 M V30 41 1 35 36 M V30 42 2 37 38 M V30 43 1 39 40 M V30 44 1 40 41 M V30 45 2 41 42 M V30 46 1 41 43 M V30 END BOND M V30 END CTAB M END > HMDB01008 > Biliverdin > SMP00024 $$$$ ACD/Labs07160915082D 80 86 0 0 1 0 0 0 0 0 1 V2000 30.0896 -17.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2183 -18.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9523 -16.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8863 -18.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3598 -17.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2123 -19.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6642 -16.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2372 -15.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0778 -15.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0053 -17.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4753 -18.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3658 -16.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3279 -20.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0778 -20.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2575 -15.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4564 -19.9245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6228 -17.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4694 -17.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9221 -14.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2113 -14.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5791 -20.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7396 -18.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7746 -15.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7206 -19.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6211 -14.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8432 -20.6262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4867 -15.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6211 -13.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3262 -14.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4867 -16.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1843 -15.1179 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.3202 -13.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0178 -14.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -15.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6980 -14.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5445 -15.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3839 -14.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5445 -16.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2174 -15.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0639 -14.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8973 -15.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7439 -14.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8973 -16.4657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -15.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7439 -13.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4110 -14.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5655 -16.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5525 -13.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 -15.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -15.1429 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -12.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -16.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -15.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -9.5806 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.9972 -9.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -8.2195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -9.5485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8274 -8.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0758 -9.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5085 -10.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1736 -8.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8754 -10.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8257 -11.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2832 -9.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6662 -11.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4021 -11.3114 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.8416 -6.7710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5088 -10.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0980 -11.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3961 -12.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5027 -6.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8416 -5.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5027 -5.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 -7.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6620 -4.7332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 -4.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1637 -6.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1637 -5.4230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 -3.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4504 -21.2094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 1 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 6 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 2 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 55 58 1 0 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 6 0 0 0 61 64 1 0 0 0 0 62 65 1 6 0 0 0 63 66 1 0 0 0 0 64 67 1 1 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 70 2 0 0 0 0 67 71 1 0 0 0 0 67 72 1 0 0 0 0 71 73 2 0 0 0 0 71 74 1 0 0 0 0 72 75 2 0 0 0 0 73 76 1 0 0 0 0 74 77 2 0 0 0 0 76 78 2 0 0 0 0 76 79 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 13 16 1 0 0 0 0 22 24 1 0 0 0 0 62 64 1 0 0 0 0 73 75 1 0 0 0 0 77 78 1 0 0 0 0 16 80 1 6 0 0 0 M END > HMDB12456 > 3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoA > SMP00035 $$$$ 22 23 0 0 1 0 0 0 0 0999 V2000 24.7685 -15.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7685 -14.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5617 -16.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9883 -16.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5617 -13.3814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9883 -13.3814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3477 -15.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1951 -15.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9696 -17.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3477 -14.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1951 -14.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1280 -16.1751 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 28.4033 -13.3756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9153 -15.4702 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.1223 -17.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7015 -16.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9094 -14.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6957 -17.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2929 -17.5659 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 15.8964 -17.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2872 -16.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2872 -18.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 15 1 6 0 0 14 16 1 0 0 0 14 17 1 1 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 M END > HMDB06824 > Dihydroneopterin phosphate > SMP00005 $$$$ ACD/Labs01190913022D 5 4 0 0 0 0 0 0 0 0 1 V2000 26.5454 -10.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6888 -10.6141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2599 -11.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9744 -10.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2599 -10.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 M END > HMDB03344 > Glycolaldehyde > SMP00017 $$$$ ACD/Labs12180810152D 34 36 0 0 1 0 0 0 0 0 1 V2000 25.8164 -9.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8164 -12.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9599 -10.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9599 -11.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3888 -8.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6743 -14.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6743 -7.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3874 -9.9503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2453 -6.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8164 -14.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5309 -11.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9599 -12.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2453 -9.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3874 -11.6003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8164 -7.4752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2453 -14.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2453 -9.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2453 -11.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6743 -9.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8164 -11.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5309 -8.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9599 -13.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5309 -10.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2453 -12.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9599 -8.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8164 -9.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5309 -12.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9599 -7.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1019 -10.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2453 -7.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5309 -13.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1019 -11.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5309 -7.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2453 -14.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 1 1 1 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 27 2 1 6 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 22 6 1 1 0 0 0 28 7 1 6 0 0 0 29 8 1 1 0 0 0 30 9 1 1 0 0 0 31 10 1 1 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 25 1 0 0 0 0 32 14 1 6 0 0 0 33 15 1 6 0 0 0 34 16 1 6 0 0 0 23 17 1 1 0 0 0 24 18 1 1 0 0 0 25 19 1 1 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 M END > HMDB04270 > D-Glucosaminide > SMP00045 $$$$ ACD/Labs0612070818 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 12 0 0 0 M V30 BEGIN ATOM M V30 1 C 27.0004 -17.3329 0 0 M V30 2 C 28.1462 -18.0083 0 0 M V30 3 C 25.8435 -18.0083 0 0 M V30 4 C 27.0004 -16.0099 0 0 M V30 5 C 28.1462 -19.3476 0 0 M V30 6 C 29.3029 -17.3551 0 0 M V30 7 C 25.8435 -19.3476 0 0 M V30 8 O 24.6921 -17.3495 0 0 M V30 9 O 28.1517 -15.3513 0 0 M V30 10 N 27.0004 -20.0119 0 0 M V30 11 O 30.4433 -18.0192 0 0 M V30 12 C 24.6921 -20.0119 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 2 M V30 2 1 1 3 M V30 3 1 1 4 M V30 4 1 2 5 M V30 5 1 2 6 M V30 6 2 3 7 M V30 7 1 3 8 M V30 8 2 4 9 M V30 9 2 5 10 M V30 10 1 6 11 M V30 11 1 7 12 M V30 12 1 7 10 M V30 END BOND M V30 END CTAB M END > HMDB01545 > Pyridoxal > SMP00017 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4610 32 35 0 1 0 999 V2000 5.6606 -19.7482 0.0000 C 0 0 1 0 0 0 0 0 0 4.9534 -20.1594 0.0000 C 0 0 0 0 0 0 0 0 0 5.6640 -18.9376 0.0000 C 0 0 1 0 0 0 0 0 0 7.0708 -19.7516 0.0000 C 0 0 0 0 0 0 0 0 0 4.2539 -19.7593 0.0000 C 0 0 0 0 0 0 0 0 0 4.9713 -21.0087 0.0000 C 0 0 0 0 0 0 0 0 0 6.3670 -18.5298 0.0000 C 0 0 2 0 0 0 0 0 0 4.9500 -18.5333 0.0000 C 0 0 0 0 0 0 0 0 0 5.6358 -18.0704 0.0000 C 0 0 0 0 0 0 0 0 0 7.0743 -18.9410 0.0000 C 0 0 0 0 0 0 0 0 0 3.5612 -20.1663 0.0000 C 0 0 2 0 0 0 0 0 0 4.2470 -18.9445 0.0000 C 0 0 0 0 0 0 0 0 0 4.2608 -21.3709 0.0000 C 0 0 0 0 0 0 0 0 0 6.3705 -17.7364 0.0000 C 0 0 1 0 0 0 0 0 0 3.5612 -20.9708 0.0000 C 0 0 1 0 0 0 0 0 0 2.8609 -19.7696 0.0000 C 0 0 0 0 0 0 0 0 0 3.5122 -19.3687 0.0000 C 0 0 0 0 0 0 0 0 0 7.0597 -17.3390 0.0000 C 0 0 0 0 0 0 0 0 0 5.5143 -17.4018 0.0000 C 0 0 0 0 0 0 0 0 0 2.8609 -21.3744 0.0000 C 0 0 0 0 0 0 0 0 0 2.1751 -20.1663 0.0000 C 0 0 0 0 0 0 0 0 0 7.7497 -17.7399 0.0000 C 0 0 0 0 0 0 0 0 0 2.1751 -20.9708 0.0000 C 0 0 2 0 0 0 0 0 0 8.4389 -17.3424 0.0000 C 0 0 0 0 0 0 0 0 0 1.4859 -21.3640 0.0000 O 0 0 0 0 0 0 0 0 0 9.1247 -17.7468 0.0000 C 0 0 0 0 0 0 0 0 0 9.8105 -17.3493 0.0000 C 0 0 0 0 0 0 0 0 0 9.1212 -18.5367 0.0000 C 0 0 0 0 0 0 0 0 0 5.6606 -20.5389 0.0000 H 0 0 0 0 0 0 0 0 0 7.1612 -18.3597 0.0000 H 0 0 0 0 0 0 0 0 0 6.3705 -16.9389 0.0000 H 0 0 0 0 0 0 0 0 0 3.5543 -21.7607 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 14 18 1 0 0 0 14 19 1 6 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 20 23 1 0 0 0 22 24 1 0 0 0 23 25 1 1 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 15 1 0 0 0 21 23 1 0 0 0 1 29 1 6 0 0 7 30 1 6 0 0 14 31 1 1 0 0 15 32 1 6 0 0 M END > HMDB06271 > Zymosterol intermediate 2 > SMP00023 $$$$ ACD/Labs11240815032D 31 34 0 0 1 0 0 0 0 0 1 V2000 22.0871 -12.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5735 -8.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3807 -8.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6371 -7.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0225 -8.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5365 -8.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3406 -10.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1497 -6.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5079 -6.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5365 -9.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3568 -10.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8032 -11.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3171 -9.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5365 -10.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1076 -10.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8220 -9.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5921 -10.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8101 -10.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7986 -10.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1076 -9.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3171 -10.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5784 -12.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7006 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4444 -7.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8220 -10.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3501 -11.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8353 -11.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0944 -12.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1270 -9.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5388 -11.3826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8594 -10.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 1 0 0 0 2 3 1 0 0 0 0 2 5 1 6 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 24 1 0 0 0 0 10 6 1 1 0 0 0 11 7 1 1 0 0 0 8 23 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 6 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 14 30 1 6 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 15 31 1 6 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 M END > HMDB03896 > 7-Dehydrodesmosterol > SMP00023 $$$$ ACD/Labs11070811452D 29 32 0 0 1 0 0 0 0 0 1 V2000 26.3643 -12.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1734 -11.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7495 -14.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3563 -22.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1965 -15.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5082 -17.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3514 -13.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6523 -13.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9404 -15.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8118 -20.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6600 -21.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0102 -17.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2285 -18.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6600 -17.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2045 -19.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8118 -16.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3563 -18.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0633 -12.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6395 -15.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3563 -21.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8118 -19.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2285 -16.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5082 -20.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9636 -18.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6600 -18.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2045 -20.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9636 -17.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5082 -19.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0527 -21.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 19 3 1 6 0 0 0 4 20 1 0 0 0 0 27 5 1 1 0 0 0 28 6 1 1 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 18 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 23 11 1 0 0 0 0 12 22 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 16 1 0 0 0 0 15 26 1 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 M END > HMDB06838 > 3-Keto-4-methylzymosterol > SMP00023 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 928 16 17 0 0 0 999 V2000 -1.1000 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1000 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0.2138 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7586 0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4448 -0.9345 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7586 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0.2138 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0.8552 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4069 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4069 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0552 0.5793 0.0000 O 0 0 0 0 0 0 0 0 0 2.1552 0.6069 0.0000 N 0 0 0 0 0 0 0 0 0 2.8103 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 2.8207 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 3.4517 0.6241 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 6 10 2 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 5 7 1 0 0 0 9 10 1 0 0 0 M END > HMDB01238 > N-Acetylserotonin > SMP00063 $$$$ Propionylcarnitine.mol ChemDraw06080510242D 5 4 0 0 0 0 0 0 0 0999 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 2 0 0 0 1 5 1 0 0 0 M END > HMDB00237 > Propionic acid > SMP00016 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 404 32 34 0 1 0 999 V2000 -3.6828 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6828 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0207 -1.8931 0.0000 N 0 0 0 0 0 0 0 0 0 -4.4138 -1.9276 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0103 -0.3276 0.0000 N 0 0 0 0 0 0 0 0 0 -4.3931 -0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3483 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1034 -1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3483 -0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1069 -0.6931 0.0000 N 0 0 0 0 0 0 0 0 0 -4.3828 0.5483 0.0000 O 0 0 0 0 0 0 0 0 0 -5.8586 -1.9207 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6724 -0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1138 -0.6828 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2483 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2552 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0.4552 -0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0.4690 0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 1.1724 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 1.1655 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 1.9690 0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 2.7207 0.4690 0.0000 N 0 0 0 0 0 0 0 0 0 1.9621 1.7310 0.0000 O 0 0 0 0 0 0 0 0 0 3.4759 0.9448 0.0000 C 0 0 1 0 0 0 0 0 0 4.2310 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 3.4724 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 4.9172 1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 2.7276 2.2276 0.0000 O 0 0 0 0 0 0 0 0 0 4.2103 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 5.6414 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 6.4172 0.8897 0.0000 O 0 0 0 0 0 0 0 0 0 5.6379 -0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 6 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 19 2 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 25 1 6 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 19 20 1 0 0 0 M END > HMDB01056 > Dihydrofolic acid > SMP00005; SMP00053 $$$$ Pantothenic acid.mol ChemDraw06130516332D 15 14 0 0 0 0 0 0 0 0999 V2000 2.3645 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 7 11 1 0 6 12 1 0 5 13 2 0 1 14 2 0 1 15 1 0 M END > HMDB00210 > Pantothenic acid > SMP00007; SMP00027 $$$$ ACD/Labs0902081024 12 12 0 0 0 0 0 0 0 0 1 V2000 15.9520 -10.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6220 -10.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2230 -9.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2870 -8.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3510 -9.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4815 -9.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6785 -9.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8090 -9.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9395 -9.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1365 -9.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2670 -9.7146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1365 -7.7196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > HMDB00962 > Lipoamide > SMP00032; SMP00192 $$$$ Ethylmalonic acid.mol ChemDraw06100516052D 9 8 0 0 0 0 0 0 0 0999 V2000 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 1 5 1 0 3 6 2 0 3 7 1 0 8 9 1 0 2 8 1 0 M END > HMDB00622 > Ethylmalonic acid > SMP00181 $$$$ ACD/Labs09080808452D 37 36 0 0 1 0 0 0 0 0 1 V2000 36.4424 -6.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3541 -6.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2657 -6.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5308 -6.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1773 -6.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5048 -8.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0518 -6.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2037 -6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3555 -6.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5073 -6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6591 -6.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8109 -6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9628 -6.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1146 -6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2664 -6.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4182 -6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5700 -6.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7218 -6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8736 -6.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0254 -6.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0254 -4.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3016 -8.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3794 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5312 -8.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6830 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8348 -8.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9867 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1385 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2903 -8.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4421 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5939 -8.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7457 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8975 -8.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0493 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2012 -8.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3530 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3530 -10.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 5 20 1 0 0 0 0 2 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 6 1 0 0 0 0 36 37 2 0 0 0 0 M END > HMDB07009 > DG(14:0/14:1(9Z)/0:0) > SMP00083; SMP00084; SMP00087; SMP00096; SMP00106; SMP00116; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00367; SMP00368 $$$$ ACD/Labs11190811052D 21 21 0 0 0 0 0 0 0 0 1 V2000 33.5963 -5.5553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3830 -12.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3830 -13.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5345 -14.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5345 -11.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6864 -13.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6864 -12.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0530 -12.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7179 -11.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5345 -10.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8379 -11.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6864 -9.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6864 -8.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5345 -7.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8379 -7.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8379 -6.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9896 -5.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1413 -6.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1413 -7.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2930 -5.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4447 -6.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > HMDB06216 > 11-cis-Retinol > SMP00074 $$$$ ACD/Labs12170810522D 14 13 0 0 0 0 0 0 0 0 1 V2000 38.0517 -27.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9007 -26.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.3428 -26.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7688 -25.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4747 -26.4134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3348 -26.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0517 -26.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6176 -25.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6259 -26.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1918 -26.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9088 -26.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7485 -25.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9210 -26.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7688 -26.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 14 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 M END > HMDB04231 > Pantothenol > SMP00027 $$$$ Oxoadipic acid.mol ChemDraw06130516332D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 1 7 2 0 1 8 1 0 6 9 2 0 6 10 1 0 2 11 2 0 M END > HMDB00225 > Oxoadipic acid > SMP00037; SMP00186 $$$$ ACD/Labs10160808582D 74 76 0 0 1 0 0 0 0 0 1 V2000 65.2862 -11.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.2862 -12.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.8047 -10.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.3232 -11.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.3232 -12.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.8047 -13.7619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.6186 -10.5899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.5880 -12.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.6186 -13.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.8047 -8.7270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.8860 -16.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.8720 -16.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.2497 -15.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8790 -14.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.5604 -15.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8744 -18.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.8005 -18.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.2369 -13.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.3434 -13.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.0626 -17.8701 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 59.0626 -16.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.6178 -18.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.4314 -19.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.8535 -13.2940 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 56.8535 -11.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.3185 -14.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.2223 -14.8967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.8286 -13.3391 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 53.8286 -11.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.2936 -14.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.1974 -14.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.6112 -13.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7589 -14.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9148 -13.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.0625 -14.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2184 -13.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3661 -14.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5219 -13.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.6696 -14.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.8255 -13.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9814 -14.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1373 -13.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2099 -14.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8104 -15.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6615 -15.4130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7509 -12.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.9250 -12.4209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.0543 -15.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4553 -14.0264 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8501 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0018 -13.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1441 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2958 -13.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4475 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5992 -13.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7518 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9035 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0553 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2070 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3587 -14.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5105 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6527 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7949 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9466 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0984 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2501 -14.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4018 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5536 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7061 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8579 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0096 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1613 -14.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3036 -13.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3036 -12.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 3 10 1 0 0 0 0 11 12 1 1 0 0 0 13 12 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 15 9 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 2 0 0 0 0 24 19 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 28 29 2 0 0 0 0 28 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 30 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 1 6 0 0 0 40 47 1 1 0 0 0 35 48 2 0 0 0 0 32 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 2 0 0 0 0 49 73 1 0 0 0 0 M END > HMDB06526 > Tetracosanoyl-CoA > SMP00052 $$$$ 42 46 0 0 0 0 0 0 0 0999 V2000 26.3521 -20.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0812 -20.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4534 -18.7657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7116 -20.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7813 -20.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7942 -18.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5345 -19.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5469 -20.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5599 -18.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2957 -17.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4584 -15.8198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5557 -19.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2005 -18.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7826 -15.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6310 -14.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0804 -16.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6457 -17.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4086 -14.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4104 -15.7416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3860 -13.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8902 -13.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4253 -14.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4188 -13.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1912 -14.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3672 -12.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0298 -14.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4071 -12.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5793 -11.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7925 -14.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7447 -22.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9366 -22.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9072 -24.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1693 -25.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6157 -25.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5549 -22.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2669 -22.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2749 -24.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9868 -24.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3681 -24.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0793 -19.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8778 -19.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5299 -15.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 13 17 2 0 0 0 14 18 1 0 0 0 14 19 2 0 0 0 15 20 2 0 0 0 15 21 1 0 0 0 16 22 2 0 0 0 18 23 2 0 0 0 19 24 1 0 0 0 20 25 1 0 0 0 22 26 1 0 0 0 23 27 1 0 0 0 6 7 1 0 0 0 12 13 1 0 0 0 16 17 1 0 0 0 20 22 1 0 0 0 21 24 2 0 0 0 23 24 1 0 0 0 25 28 2 0 0 0 18 29 1 0 0 0 1 2 2 0 0 0 4 30 1 0 0 0 1 3 1 0 0 0 30 31 1 0 0 0 1 4 1 0 0 0 31 32 1 0 0 0 2 5 1 0 0 0 32 33 2 0 0 0 3 6 1 0 0 0 32 34 1 0 0 0 4 7 2 0 0 0 8 35 1 0 0 0 5 8 1 0 0 0 35 36 1 0 0 0 5 9 2 0 0 0 36 37 1 0 0 0 6 10 2 0 0 0 37 38 1 0 0 0 8 12 2 0 0 0 37 39 2 0 0 0 9 13 1 0 0 0 12 40 1 0 0 0 10 14 1 0 0 0 7 41 1 0 0 0 29 42 2 0 0 0 M END > HMDB00241 > Protoporphyrin IX > SMP00024; SMP00346 $$$$ ACD/Labs11180815232D 69 71 0 0 1 0 0 0 0 0 1 V2000 24.4927 -11.1430 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.6608 -17.0637 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.7211 -18.0217 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.4026 -18.7167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.4675 -17.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8542 -16.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9747 -18.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4874 -19.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8338 -16.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9361 -18.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3177 -17.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2232 -18.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4342 -16.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4843 -21.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5489 -20.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4879 -17.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5062 -17.7681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5819 -18.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1329 -11.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2867 -14.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1662 -12.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0726 -10.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9270 -14.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8065 -12.8859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2812 -24.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7763 -21.8839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7763 -23.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5668 -22.9603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2812 -21.7228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7940 -15.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1914 -6.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3119 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0709 -4.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9873 -15.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4324 -10.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7463 -11.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6006 -16.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5529 -12.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6735 -14.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4450 -7.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3847 -6.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5052 -8.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3245 -5.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2517 -7.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1311 -5.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5655 -9.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7813 -18.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8668 -13.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3722 -9.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6210 -16.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9669 -15.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7445 -5.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8650 -7.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6240 -3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2642 -4.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9855 -9.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0326 -21.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0349 -19.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8177 -20.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8191 -20.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6860 -10.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7337 -14.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6132 -13.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6257 -10.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2812 -23.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9957 -22.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9957 -22.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2578 -22.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5668 -22.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 61 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 2 0 0 0 0 6 37 1 0 0 0 0 7 47 1 0 0 0 0 60 8 1 1 0 0 0 13 34 1 0 0 0 0 59 14 1 1 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 19 61 2 0 0 0 0 20 62 2 0 0 0 0 21 63 2 0 0 0 0 22 64 2 0 0 0 0 23 39 1 0 0 0 0 23 62 1 0 0 0 0 24 38 1 0 0 0 0 24 63 1 0 0 0 0 25 65 1 0 0 0 0 57 26 1 6 0 0 0 26 66 1 0 0 0 0 26 68 1 0 0 0 0 27 67 1 0 0 0 0 27 68 2 0 0 0 0 28 65 1 0 0 0 0 28 69 2 0 0 0 0 29 66 2 0 0 0 0 29 69 1 0 0 0 0 30 34 1 0 0 0 0 30 37 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 40 1 0 0 0 0 31 41 1 0 0 0 0 31 52 1 0 0 0 0 32 42 1 0 0 0 0 32 46 1 0 0 0 0 32 53 1 0 0 0 0 33 43 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 62 1 0 0 0 0 35 56 1 0 0 0 0 35 61 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 39 48 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 46 49 1 0 0 0 0 58 47 1 6 0 0 0 48 63 1 0 0 0 0 49 64 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 60 1 0 0 0 0 65 67 2 0 0 0 0 66 67 1 0 0 0 0 M END > HMDB02057 > Pristanoyl-CoA > SMP00030 $$$$ Estrone.mol ChemDraw06100516052D 23 26 0 0 0 0 0 0 0 0999 V2000 -2.0637 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 2 0 1 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 9 19 1 0 19 20 1 0 4 20 1 0 6 20 2 0 19 21 1 6 9 22 1 1 10 23 1 6 M END > HMDB00145 > Estrone > SMP00041; SMP00068 $$$$ 186 Marvin 03270709462D 13 12 0 0 0 0 999 V2000 2.8075 -0.1662 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -0.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 0.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -0.9913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.3230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 0.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -0.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > HMDB01494 > Acetylphosphate > SMP00060; SMP00196 $$$$ ACD/Labs11250811322D 60 64 0 0 0 0 0 0 0 0 1 V2000 29.3550 -4.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9995 -11.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7651 -5.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2438 -11.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9574 -7.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2888 -3.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4367 -12.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7262 -9.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1865 -3.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8598 -10.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8999 -6.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3035 -12.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4407 -8.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1278 -12.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5978 -4.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4054 -8.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 -7.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6155 -8.4530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1362 -8.4530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3766 -9.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6037 -11.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3174 -6.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4416 -10.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0585 -5.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2368 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5423 -9.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2131 -7.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4103 -11.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1552 -9.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2786 -11.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4470 -5.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5400 -7.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9166 -9.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8891 -7.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8642 -9.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8365 -7.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0504 -11.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6608 -6.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1003 -10.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5333 -4.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 -7.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7779 -4.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9477 -12.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4408 -8.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0382 -6.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1114 -9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6680 -7.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7150 -10.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0838 -7.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6874 -6.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0382 -10.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6680 -9.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7620 -6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8835 -8.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8697 -8.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9636 -10.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8697 -8.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7896 -10.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 -6.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8835 -8.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 39 1 0 0 0 0 3 38 1 0 0 0 0 4 37 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 40 2 0 0 0 0 10 39 2 0 0 0 0 11 38 2 0 0 0 0 12 37 2 0 0 0 0 13 44 2 0 0 0 0 14 43 2 0 0 0 0 15 42 2 0 0 0 0 16 41 2 0 0 0 0 17 45 1 0 0 0 0 17 50 1 0 0 0 0 18 46 1 0 0 0 0 18 49 1 0 0 0 0 19 47 1 0 0 0 0 19 52 1 0 0 0 0 20 48 1 0 0 0 0 20 51 1 0 0 0 0 21 28 1 0 0 0 0 21 37 1 0 0 0 0 22 27 1 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 44 1 0 0 0 0 29 57 1 0 0 0 0 30 43 1 0 0 0 0 30 58 1 0 0 0 0 31 42 1 0 0 0 0 31 59 1 0 0 0 0 32 41 1 0 0 0 0 32 60 1 0 0 0 0 33 48 1 0 0 0 0 33 52 1 0 0 0 0 34 47 1 0 0 0 0 34 50 1 0 0 0 0 35 46 1 0 0 0 0 35 51 1 0 0 0 0 36 45 1 0 0 0 0 36 49 1 0 0 0 0 45 53 2 0 0 0 0 46 54 2 0 0 0 0 47 55 2 0 0 0 0 48 56 2 0 0 0 0 49 60 2 0 0 0 0 50 59 2 0 0 0 0 51 58 2 0 0 0 0 52 57 2 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 M END > HMDB02211 > Uroporphyrinogen I > SMP00024 $$$$ L-a-Dipalmitoyl-phosphatidic acid.mol ChemDraw06100516042D 44 43 0 0 0 0 0 0 0 0999 V2000 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.8579 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 5 6 2 0 5 7 1 0 5 8 1 0 4 5 1 0 3 4 1 0 1 3 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 9 25 2 0 9 26 1 0 1 26 1 1 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 27 43 2 0 27 44 1 0 2 44 1 0 M END > HMDB00674 > PA(16:0/16:0) > SMP00025; SMP00039 $$$$ ACD/Labs06050811312D 36 38 0 0 1 0 0 0 0 0 1 V2000 28.7387 -23.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4752 -22.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4907 -21.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8383 -20.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8499 -22.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3920 -19.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7648 -19.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0595 -20.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4342 -20.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6977 -21.2329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3230 -21.4965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1134 -23.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6953 -18.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6818 -18.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2820 -19.3081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8002 -24.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5680 -22.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3108 -20.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2336 -22.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3012 -21.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8689 -21.6395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0267 -19.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1674 -20.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9394 -21.3949 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.5821 -21.4033 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.6419 -23.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8890 -26.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4139 -24.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7306 -25.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3444 -25.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5027 -26.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9151 -27.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2556 -23.2807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1164 -26.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4331 -27.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7115 -22.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 3 20 1 0 0 0 0 4 3 1 1 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 12 2 0 0 0 0 5 10 1 0 0 0 0 6 13 1 6 0 0 0 6 7 1 0 0 0 0 7 14 1 6 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 8 11 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 17 24 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 25 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 28 1 0 0 0 0 29 27 1 1 0 0 0 27 32 1 0 0 0 0 28 33 1 6 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 34 1 1 0 0 0 30 31 1 0 0 0 0 31 35 1 6 0 0 0 16 29 1 0 0 0 0 26 16 1 0 0 0 0 26 36 1 0 0 0 0 24 36 1 0 0 0 0 M END > HMDB00286 > Uridine diphosphate glucose > SMP00010; SMP00043; SMP00058; SMP00391 $$$$ 928 Marvin 09040716202D 73 77 0 0 1 0 999 V2000 6.9922 1.8744 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.4135 2.0213 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.9010 0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3032 2.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 2.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 0.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2050 0.4119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9898 0.2212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 1.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6604 2.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 1.2061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7504 2.7744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5084 2.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3756 0.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -0.6191 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.7226 1.8597 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8597 -1.9469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -0.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.6955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4392 0.9718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6321 0.8334 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9025 1.2437 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1159 0.1652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7582 1.0241 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.5785 0.9364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.5880 1.8314 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9154 1.6895 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5707 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8349 2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2737 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9790 2.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0809 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3372 2.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7862 2.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6319 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 1.8611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 1.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 1.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -0.1972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9407 0.5462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0893 0.9623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 2.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0486 2.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 2.0835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 2.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4676 2.5242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1217 2.5918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 2.6646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5522 1.2783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3623 -0.0748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7333 -0.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1148 0.7594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -1.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6373 3.0246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7885 1.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6528 2.6024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9451 3.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.6147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2671 0.7392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4505 3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 -3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5981 1.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7808 0.5911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 25 1 0 0 0 0 6 58 1 0 0 0 0 7 28 1 0 0 0 0 7 59 1 0 0 0 0 8 29 1 0 0 0 0 8 60 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 12 68 1 0 0 0 0 13 69 1 0 0 0 0 16 43 2 0 0 0 0 17 27 1 0 0 0 0 17 34 1 0 0 0 0 17 36 1 0 0 0 0 18 31 1 0 0 0 0 18 35 1 0 0 0 0 18 37 1 0 0 0 0 19 36 2 0 0 0 0 19 38 1 0 0 0 0 20 34 2 0 0 0 0 20 44 1 0 0 0 0 21 42 1 0 0 0 0 21 44 2 0 0 0 0 22 42 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 43 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 32 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 33 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 41 2 0 0 0 0 37 63 1 0 0 0 0 38 42 2 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 44 67 1 0 0 0 0 M END > HMDB01487 > NADH > SMP00009; SMP00039; SMP00040; SMP00057; SMP00071; SMP00124; SMP00127; SMP00128; SMP00129; SMP00355 $$$$ ACD/Labs01190908332D 24 23 0 0 0 0 0 0 0 0 1 V2000 27.9588 -18.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2442 -20.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9588 -13.0712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6732 -14.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9588 -18.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6732 -19.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3877 -18.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2442 -19.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1022 -19.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5298 -18.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8167 -18.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8153 -19.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5312 -19.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1008 -18.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1008 -18.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3863 -17.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2442 -15.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5298 -15.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1008 -16.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3863 -16.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2442 -14.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8153 -15.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1008 -15.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9588 -13.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 M END > HMDB02265 > 14,15-DiHETrE > SMP00075 $$$$ 26 28 0 0 1 0 0 0 0 0999 V2000 30.6541 -19.6175 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 31.7274 -20.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3708 -20.0375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1382 -18.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9639 -19.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8615 -21.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2275 -19.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9391 -21.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5906 -18.2234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2240 -20.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1915 -22.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1193 -19.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5508 -21.2916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5983 -22.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3872 -21.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3322 -19.1743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7951 -19.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0317 -22.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7568 -20.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3568 -20.4749 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 21.9628 -20.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3511 -21.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3511 -19.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2628 -19.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8686 -19.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9628 -18.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB06880 > Acetyl adenylate > SMP00060; SMP00196 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 971 61 64 0 0 0 999 V2000 1.5345 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 1.9035 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 1.9241 -0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0.7966 0.5517 0.0000 N 0 0 0 0 0 0 0 0 0 1.4448 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 2.6483 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 1.5621 -0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0.7966 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 1.5483 2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 2.9379 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.9414 -1.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0.7862 -0.7517 0.0000 N 0 0 0 0 0 0 0 0 0 0.1379 1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0.9586 2.8931 0.0000 C 0 0 0 0 0 0 0 0 0 3.6828 2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 1.4345 -1.8828 0.0000 C 0 0 0 0 0 0 0 0 0 2.6862 -1.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0.7862 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 1.0621 3.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0.2621 2.6069 0.0000 O 0 0 0 0 0 0 0 0 0 4.1345 1.4966 0.0000 O 0 0 0 0 0 0 0 0 0 3.9724 2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 1.5276 -2.6276 0.0000 C 0 0 0 0 0 0 0 0 0 2.9690 -2.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0.1276 -1.8931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1586 1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 0.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0.9310 -3.0793 0.0000 C 0 0 0 0 0 0 0 0 0 2.5069 -2.7793 0.0000 O 0 0 0 0 0 0 0 0 0 3.7138 -2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5241 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6379 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2586 2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2690 0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 1.0207 -3.8241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1759 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 -0.7552 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3828 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6655 2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6517 -0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0.4207 -4.2724 0.0000 O 0 0 0 0 0 0 0 0 0 1.7138 -4.1138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6448 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2828 -2.6172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2690 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6690 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7621 3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4035 -0.0862 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3862 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9759 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2103 2.5897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4138 2.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1655 4.0862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4552 3.9138 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8414 -0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5655 -2.4345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0793 -3.6414 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5862 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0379 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8724 -1.6931 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 11 17 1 0 0 0 12 18 1 0 0 0 13 19 1 0 0 0 14 20 1 0 0 0 14 21 2 0 0 0 15 22 1 0 0 0 15 23 2 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 19 27 2 0 0 0 19 28 1 0 0 0 24 29 1 0 0 0 25 30 1 0 0 0 25 31 2 0 0 0 26 32 1 0 0 0 27 33 1 0 0 0 27 34 1 0 0 0 28 35 1 0 0 0 29 36 1 0 0 0 32 37 2 0 0 0 32 38 1 0 0 0 33 39 1 0 0 0 34 40 1 0 0 0 35 41 1 0 0 0 36 42 1 0 0 0 36 43 2 0 0 0 37 44 1 0 0 0 37 45 1 0 0 0 38 46 1 0 0 0 39 47 1 0 0 0 40 48 1 0 0 0 41 49 1 0 0 0 44 50 1 0 0 0 45 51 1 0 0 0 47 52 1 0 0 0 47 53 2 0 0 0 48 54 1 0 0 0 48 55 2 0 0 0 50 56 1 0 0 0 51 57 1 0 0 0 51 58 2 0 0 0 56 59 1 0 0 0 59 60 1 0 0 0 59 61 2 0 0 0 5 8 2 0 0 0 16 18 2 0 0 0 33 35 2 0 0 0 44 46 2 0 0 0 M END > HMDB01137 > Hydroxymethylbilane > SMP00024 $$$$ ACD/Labs11190811252D 17 18 0 0 0 0 0 0 0 0 1 V2000 23.2463 -5.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6753 -6.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5466 -6.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0166 -3.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1042 -3.9899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1042 -5.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5562 -3.9614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3037 -5.2446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9608 -5.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9608 -4.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3897 -5.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3897 -4.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6753 -5.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3037 -4.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8187 -4.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5562 -5.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8187 -5.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 M END > HMDB02065 > 6-Lactoyltetrahydropterin > SMP00005 $$$$ ACD/Labs11070813282D 30 33 0 0 1 0 0 0 0 0 1 V2000 20.8794 -12.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2835 -12.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1328 -10.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2740 -14.8223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7997 -10.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1424 -8.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2802 -14.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3592 -13.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6415 -12.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6043 -11.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7206 -11.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2738 -10.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9882 -14.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9578 -9.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5814 -8.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0673 -13.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7754 -13.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2254 -12.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3045 -11.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8787 -10.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2816 -8.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0125 -11.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9335 -12.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1707 -9.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3878 -9.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9875 -9.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6963 -14.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6658 -9.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8756 -7.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6323 -9.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23 5 1 1 0 0 0 24 6 1 1 0 0 0 16 7 1 0 0 0 0 7 8 1 0 0 0 0 18 8 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 12 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 16 1 0 0 0 0 14 24 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 17 27 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 28 2 0 0 0 0 22 20 1 0 0 0 0 25 21 1 0 0 0 0 21 29 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 6 0 0 0 16 4 1 1 0 0 0 18 3 1 1 0 0 0 22 2 1 6 0 0 0 19 1 1 6 0 0 0 M END > HMDB06758 > 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione > SMP00130 $$$$ ACD/Labs0331081823 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 23 23 0 0 0 M V30 BEGIN ATOM M V30 1 O 27.4214 -4.722 0 0 M V30 2 O 33.8455 -11.8587 0 0 M V30 3 O 34.9973 -9.8638 0 0 M V30 4 C 28.0865 -5.8737 0 0 M V30 5 C 26.7564 -5.8737 0 0 M V30 6 C 29.2383 -6.5387 0 0 M V30 7 C 25.6047 -6.5387 0 0 M V30 8 C 30.3902 -5.8737 0 0 M V30 9 C 24.4529 -5.8737 0 0 M V30 10 C 31.5418 -6.5387 0 0 M V30 11 C 23.3011 -6.5387 0 0 M V30 12 C 31.5418 -7.8688 0 0 M V30 13 C 23.3011 -7.8688 0 0 M V30 14 C 32.6936 -8.5338 0 0 M V30 15 C 23.3011 -11.8587 0 0 M V30 16 C 22.1492 -8.5338 0 0 M V30 17 C 23.3011 -10.5287 0 0 M V30 18 C 24.4529 -12.5237 0 0 M V30 19 C 32.6936 -9.8638 0 0 M V30 20 C 22.1492 -9.8638 0 0 M V30 21 C 24.4529 -13.8536 0 0 M V30 22 C 25.6047 -14.5186 0 0 M V30 23 C 33.8455 -10.5287 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 4 M V30 2 1 1 5 M V30 3 1 2 23 M V30 4 2 3 23 M V30 5 1 4 5 M V30 6 1 4 6 M V30 7 1 5 7 M V30 8 1 6 8 M V30 9 1 7 9 M V30 10 2 8 10 M V30 11 2 9 11 M V30 12 1 10 12 M V30 13 1 11 13 M V30 14 1 12 14 M V30 15 1 13 16 M V30 16 1 14 19 M V30 17 1 15 17 M V30 18 1 15 18 M V30 19 2 16 20 M V30 20 1 17 20 M V30 21 1 18 21 M V30 22 1 19 23 M V30 23 1 21 22 M V30 END BOND M V30 END CTAB M END > HMDB02232 > 8,9-Epoxyeicosatrienoic acid > SMP00075 $$$$ 45 48 0 0 1 0 0 0 0 0999 V2000 20.9683 -19.5377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.4743 -18.1533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6815 -20.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8958 -20.5451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.8854 -17.9270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3501 -16.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3636 -19.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2270 -20.3144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4566 -21.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7418 -19.0453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3223 -15.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8488 -18.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4717 -20.8557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1057 -21.3971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1618 -19.2316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4172 -14.6764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4467 -18.2643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1183 -20.6693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1309 -21.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2489 -18.3663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8831 -13.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0460 -14.9338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5813 -19.3913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6198 -17.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2619 -21.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3244 -16.9685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4515 -19.0897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9778 -12.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1407 -13.8820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.6022 -16.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2012 -19.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0661 -16.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5757 -16.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1273 -15.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6496 -18.4684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3982 -20.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6022 -12.5641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6947 -10.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7741 -14.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7384 -17.0706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5577 -14.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8078 -19.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6482 -11.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8451 -9.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9286 -16.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 1 0 0 7 3 1 6 0 0 4 8 1 0 0 0 4 9 1 1 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 7 13 1 0 0 0 8 14 1 6 0 0 10 15 1 6 0 0 16 11 1 6 0 0 12 17 1 0 0 0 13 18 1 0 0 0 13 19 1 6 0 0 20 15 1 6 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 23 1 0 0 0 17 24 1 1 0 0 18 25 1 1 0 0 20 26 1 0 0 0 20 27 1 0 0 0 21 28 1 0 0 0 22 29 1 0 0 0 22 30 1 6 0 0 23 31 1 6 0 0 24 32 1 0 0 0 26 33 1 0 0 0 26 34 1 1 0 0 27 35 1 0 0 0 27 36 1 1 0 0 28 37 1 0 0 0 28 38 1 1 0 0 29 39 1 1 0 0 33 40 1 0 0 0 34 41 1 0 0 0 35 42 1 6 0 0 37 43 1 6 0 0 38 44 1 0 0 0 40 45 1 6 0 0 8 10 1 0 0 0 18 23 1 0 0 0 29 37 1 0 0 0 35 40 1 0 0 0 M END > HMDB00757 > Glycogen > SMP00058 $$$$ ACD/Labs11180812422D 18 17 0 0 0 0 0 0 0 0 1 V2000 20.0895 -10.5683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6592 -9.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5157 -10.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3736 -11.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2316 -11.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0882 -10.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9461 -10.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9447 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6592 -10.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3751 -10.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2302 -10.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6606 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8026 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5171 -10.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5322 -9.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3572 -11.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3736 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2316 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 M END > HMDB03426 > Pantetheine > SMP00027 $$$$ ACD/Labs04280908482D 31 32 0 0 1 0 0 0 0 0 2 V2000 28.3025 -13.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7025 -13.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1351 -12.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0025 -11.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8699 -12.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2296 -11.0538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6574 -11.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4450 -12.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4796 -14.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5254 -14.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0172 -10.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0172 -8.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2296 -8.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 -8.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 -10.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6646 -11.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2296 -6.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0450 -12.4549 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.6450 -12.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2450 -12.4549 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.8450 -12.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0450 -11.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0450 -13.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2450 -11.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2450 -13.8563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.6326 -11.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4201 -12.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2328 -11.7691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 15.0376 -11.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5458 -12.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9457 -10.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 1 0 0 0 5 7 1 1 0 0 0 7 8 1 0 0 0 0 1 9 1 6 0 0 0 2 10 1 6 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 13 17 1 0 0 0 0 8 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 M CHG 2 25 -1 28 1 M END > HMDB01413 > Citicoline > SMP00025 $$$$ 2-trans,4-trans-Octadienoyl-CoA.mol ChemDraw08230613362D 33 36 0 0 0 0 0 0 0 0999 V2000 -2.3522 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -3.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -2.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -0.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -2.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -3.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -3.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -2.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -1.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -2.6642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 11 1 1 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 13 20 1 1 0 0 12 21 1 0 0 0 9 21 1 0 0 0 21 22 1 1 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 8 25 1 0 0 0 25 26 1 0 0 0 3 26 1 0 0 0 5 26 1 0 0 0 26 27 1 1 0 0 1 28 2 0 0 0 23 29 1 6 0 0 7 30 1 6 0 0 25 31 1 6 0 0 8 32 1 1 0 0 9 33 1 6 0 0 M END > HMDB02197 > 7a,12a-Dihydroxy-cholestene-3-one > SMP00035 $$$$ ACD/Labs03170815482D 28 31 0 0 1 0 0 0 0 0 1 V2000 18.7322 -13.6686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7352 -15.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0752 -16.0722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4470 -13.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5796 -11.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0485 -17.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1483 -16.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4558 -15.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7552 -13.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4420 -14.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5556 -14.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8550 -12.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1426 -13.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7511 -17.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4958 -11.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8509 -16.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5535 -16.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0505 -15.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8530 -14.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1504 -14.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2041 -11.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7532 -15.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0526 -13.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2838 -12.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8672 -13.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4537 -17.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8327 -10.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9124 -11.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22 4 1 1 0 0 0 23 5 1 1 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 18 7 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 19 9 1 0 0 0 0 9 12 1 0 0 0 0 20 10 1 0 0 0 0 10 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 16 2 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 22 1 0 0 0 0 17 26 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 24 21 1 0 0 0 0 21 27 2 0 0 0 0 23 24 1 0 0 0 0 24 28 1 6 0 0 0 3 19 1 6 0 0 0 2 20 1 6 0 0 0 18 1 1 1 0 0 0 M END > HMDB00015 > Cortexolone > SMP00130; SMP00372; SMP00373 $$$$ ACD/Labs01190914062D 27 28 0 0 1 0 0 0 0 0 1 V2000 20.4033 -16.6311 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 26.5597 -9.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8544 -10.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7543 -12.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0465 -16.6311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1126 -13.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9451 -9.7972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3564 -15.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3564 -17.2986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4961 -10.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3688 -12.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2398 -11.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1761 -12.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4325 -11.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9853 -15.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2417 -14.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1780 -15.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0490 -14.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9218 -15.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1411 -16.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1411 -17.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9218 -17.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3034 -10.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3053 -13.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8715 -16.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1420 -15.5586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1420 -17.7036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 10 7 1 6 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 21 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 19 17 1 6 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 1 0 0 0 21 22 1 0 0 0 0 21 27 1 1 0 0 0 M END > HMDB03134 > Biocytin > SMP00066; SMP00174 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4612 32 35 0 0 0 999 V2000 4.5898 -12.4982 0.0000 C 0 0 1 0 0 0 0 0 0 3.8826 -12.9094 0.0000 C 0 0 0 0 0 0 0 0 0 4.5932 -11.6876 0.0000 C 0 0 1 0 0 0 0 0 0 6.0000 -12.5016 0.0000 C 0 0 0 0 0 0 0 0 0 3.1831 -12.5093 0.0000 C 0 0 3 0 0 0 0 0 0 3.9005 -13.7587 0.0000 C 0 0 0 0 0 0 0 0 0 5.2962 -11.2798 0.0000 C 0 0 2 0 0 0 0 0 0 3.8792 -11.2833 0.0000 C 0 0 0 0 0 0 0 0 0 4.5650 -10.8204 0.0000 C 0 0 0 0 0 0 0 0 0 6.0035 -11.6910 0.0000 C 0 0 0 0 0 0 0 0 0 2.4904 -12.9163 0.0000 C 0 0 2 0 0 0 0 0 0 3.1762 -11.6945 0.0000 C 0 0 0 0 0 0 0 0 0 3.1900 -14.1209 0.0000 C 0 0 0 0 0 0 0 0 0 5.2997 -10.4864 0.0000 C 0 0 1 0 0 0 0 0 0 2.4904 -13.7208 0.0000 C 0 0 1 0 0 0 0 0 0 1.7901 -12.5196 0.0000 C 0 0 0 0 0 0 0 0 0 2.4414 -12.1187 0.0000 C 0 0 0 0 0 0 0 0 0 5.9889 -10.0890 0.0000 C 0 0 0 0 0 0 0 0 0 4.4435 -10.1518 0.0000 C 0 0 0 0 0 0 0 0 0 1.7901 -14.1244 0.0000 C 0 0 0 0 0 0 0 0 0 1.1043 -12.9163 0.0000 C 0 0 0 0 0 0 0 0 0 6.6789 -10.4899 0.0000 C 0 0 0 0 0 0 0 0 0 1.1043 -13.7208 0.0000 C 0 0 2 0 0 0 0 0 0 7.3681 -10.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0.4151 -14.1140 0.0000 O 0 0 0 0 0 0 0 0 0 8.0539 -10.4968 0.0000 C 0 0 0 0 0 0 0 0 0 8.7397 -10.0993 0.0000 C 0 0 0 0 0 0 0 0 0 8.0504 -11.2867 0.0000 C 0 0 0 0 0 0 0 0 0 4.5898 -13.2889 0.0000 H 0 0 0 0 0 0 0 0 0 6.0904 -11.1097 0.0000 H 0 0 0 0 0 0 0 0 0 5.2997 -9.6889 0.0000 H 0 0 0 0 0 0 0 0 0 2.4835 -14.5107 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 14 18 1 0 0 0 14 19 1 6 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 20 23 1 0 0 0 22 24 1 0 0 0 23 25 1 1 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 15 1 0 0 0 21 23 1 0 0 0 1 29 1 6 0 0 7 30 1 6 0 0 14 31 1 1 0 0 15 32 1 6 0 0 M END > HMDB06842 > 5a-Cholesta-7,24-dien-3b-ol > SMP00023 $$$$ ACD/Labs03190811502D 10 10 0 0 0 0 0 0 0 0 1 V2000 21.7023 -12.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9173 -13.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3614 -13.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3614 -15.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6263 -13.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9933 -12.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5796 -14.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6263 -15.0290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8543 -11.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2083 -13.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 M END > HMDB00301 > Urocanic acid > SMP00009; SMP00044 $$$$ ACD/Labs11240816272D 62 64 0 0 1 0 0 0 0 0 1 V2000 21.1762 -8.3240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.3446 -14.2448 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.4048 -15.2028 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0863 -15.8978 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.1513 -14.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5379 -14.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6584 -15.9879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1711 -16.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5175 -13.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6197 -15.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9069 -15.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0015 -15.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7563 -7.8052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1178 -13.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1680 -18.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2326 -17.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1716 -15.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1899 -14.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2657 -15.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8165 -8.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9704 -11.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8499 -9.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6107 -11.9830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4902 -10.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -21.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 -19.0650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 -20.3927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2504 -20.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -18.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4776 -13.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3093 -7.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6709 -12.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4299 -9.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2843 -13.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2365 -9.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3571 -11.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0557 -6.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2490 -6.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9955 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1888 -5.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9352 -4.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1285 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8750 -3.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0683 -3.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4651 -16.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1160 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5504 -11.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3048 -13.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6505 -12.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8147 -2.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7164 -18.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7187 -16.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5014 -18.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5028 -17.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3696 -8.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4174 -12.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2968 -10.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -20.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6794 -19.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6794 -20.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9415 -19.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2504 -19.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 55 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 2 0 0 0 0 6 34 1 0 0 0 0 7 45 1 0 0 0 0 54 8 1 1 0 0 0 31 13 1 1 0 0 0 14 32 1 0 0 0 0 53 15 1 1 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 20 55 2 0 0 0 0 21 56 2 0 0 0 0 22 57 2 0 0 0 0 23 36 1 0 0 0 0 23 56 1 0 0 0 0 24 35 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 51 26 1 6 0 0 0 26 59 1 0 0 0 0 26 61 1 0 0 0 0 27 60 1 0 0 0 0 27 61 2 0 0 0 0 28 58 1 0 0 0 0 28 62 2 0 0 0 0 29 59 2 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 37 1 0 0 0 0 31 46 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 36 47 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 50 1 0 0 0 0 52 45 1 6 0 0 0 46 55 1 0 0 0 0 47 57 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 54 1 0 0 0 0 58 60 2 0 0 0 0 59 60 1 0 0 0 0 M END > HMDB03936 > (S)-3-Hydroxydodecanoyl-CoA > SMP00051; SMP00054 $$$$ p-Hydroxymandelic acid.mol ChemDraw06080510322D 11 10 0 0 0 0 0 0 0 0999 V2000 -1.2375 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.3020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 2 0 0 0 1 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 5 8 1 0 0 0 M END > HMDB00272 > Phosphoserine > SMP00004 $$$$ ACD/Labs12180813022D 29 28 0 0 0 0 0 0 0 0 1 V2000 27.5922 -8.8778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.0212 -8.8778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.3067 -8.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8777 -9.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1797 -8.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7357 -9.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4337 -8.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0047 -9.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6087 -9.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0198 -9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1618 -9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3039 -9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1633 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3053 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4474 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5894 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7342 -8.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8763 -8.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0183 -8.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4459 -9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1604 -8.0528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7342 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8763 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0183 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1604 -8.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4488 -9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5908 -9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7329 -9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8750 -9.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 4 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 M END > HMDB04486 > Geranylgeranyl-PP > SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ACD/Labs01190913552D 22 21 0 0 0 0 0 0 0 0 1 V2000 25.1467 -14.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5758 -14.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5758 -17.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2902 -17.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1482 -16.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5758 -16.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2902 -18.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8626 -16.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1482 -15.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8612 -16.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0047 -19.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8626 -17.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4337 -19.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8626 -19.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4337 -14.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8612 -15.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0047 -19.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5771 -17.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7191 -20.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5771 -18.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1482 -20.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8626 -19.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 21 22 2 0 0 0 0 M END > HMDB02925 > 8,11,14-Eicosatrienoic acid > SMP00018 $$$$ ACD/Labs09120814352D 23 22 0 0 0 0 0 0 0 0 1 V2000 20.8682 -21.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2255 -21.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5828 -21.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9401 -21.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2974 -21.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6547 -21.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0120 -21.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0120 -19.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3693 -18.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3693 -17.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2175 -16.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2175 -15.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0657 -14.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9138 -15.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3065 -15.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7620 -14.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4584 -14.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1547 -14.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6102 -15.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0029 -15.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6102 -16.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0029 -16.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8511 -14.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 M END > HMDB10217 > 5-KETE > SMP00075 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 268 17 18 0 0 0 999 V2000 0.6379 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0.6379 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0862 -1.0690 0.0000 N 0 0 0 0 0 0 0 0 0 1.3621 -1.0586 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0931 0.6103 0.0000 N 0 0 0 0 0 0 0 0 0 1.3621 0.6138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8172 -0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 2.0724 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8310 0.1862 0.0000 C 0 0 3 0 0 0 0 0 0 2.0724 0.1931 0.0000 N 0 0 0 0 0 0 0 0 0 1.3621 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 2.7897 -1.0586 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5276 0.5552 0.0000 C 0 0 3 0 0 0 0 0 0 -2.2345 0.1276 0.0000 C 0 0 3 0 0 0 0 0 0 -1.5379 1.3793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9552 0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2172 -0.6966 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 6 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 M END > HMDB00027 > Tetrahydrobiopterin > SMP00005 $$$$ ACD/Labs01190911132D 53 55 0 0 1 0 0 0 0 0 1 V2000 20.6640 -8.5930 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 32.2199 -18.1380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.9292 -19.6823 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 38.2520 -20.8027 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.5204 -18.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9196 -17.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3380 -20.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3889 -22.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4986 -16.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6635 -20.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1153 -19.4797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.5750 -20.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0182 -17.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.3837 -25.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2635 -23.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9412 -19.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1948 -19.2737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9291 -20.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3928 -13.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9742 -10.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4721 -9.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2007 -14.4918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7821 -11.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2200 -29.6387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6304 -25.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6304 -28.0490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0684 -27.6438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2200 -25.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2103 -16.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9098 -16.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0730 -9.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5108 -16.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3733 -10.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7919 -13.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6385 -21.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4914 -12.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9316 -17.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4890 -15.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2456 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0434 -24.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0471 -22.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3091 -24.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3113 -22.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5010 -14.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0826 -11.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3636 -8.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6544 -6.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9549 -7.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2200 -28.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3719 -26.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3719 -27.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4066 -26.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0684 -26.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 46 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 18 2 0 0 0 0 6 32 1 0 0 0 0 7 35 1 0 0 0 0 43 8 1 1 0 0 0 13 30 1 0 0 0 0 42 14 1 1 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 19 44 2 0 0 0 0 20 45 2 0 0 0 0 21 46 2 0 0 0 0 22 34 1 0 0 0 0 22 44 1 0 0 0 0 23 33 1 0 0 0 0 23 45 1 0 0 0 0 24 49 1 0 0 0 0 40 25 1 6 0 0 0 25 50 1 0 0 0 0 25 52 1 0 0 0 0 26 51 1 0 0 0 0 26 52 2 0 0 0 0 27 49 1 0 0 0 0 27 53 2 0 0 0 0 28 50 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 30 44 1 0 0 0 0 31 33 1 0 0 0 0 34 36 1 0 0 0 0 41 35 1 6 0 0 0 36 45 1 0 0 0 0 39 47 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 42 43 1 0 0 0 0 46 48 1 0 0 0 0 47 48 2 0 0 0 0 49 51 2 0 0 0 0 50 51 1 0 0 0 0 M END > HMDB02009 > Crotonoyl-CoA > SMP00037; SMP00051; SMP00073; SMP00136; SMP00186 $$$$ ACD/Labs01190912592D 11 11 0 0 1 0 0 0 0 0 1 V2000 20.2171 -13.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9316 -14.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7896 -13.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3606 -10.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3606 -13.4713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0750 -12.2338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6461 -13.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6461 -12.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9316 -13.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0750 -13.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3606 -11.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 6 0 0 0 8 11 1 0 0 0 0 M END > HMDB03349 > L-Dihydroorotic acid > SMP00046 $$$$ Isocitric acid.mol ChemDraw06100516042D 13 12 0 0 0 0 0 0 0 0999 V2000 -1.4438 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 1 8 2 0 1 9 1 0 5 10 2 0 5 11 1 0 7 12 2 0 7 13 1 0 M END > HMDB00193 > Isocitric acid > SMP00057 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 270 16 16 0 1 0 999 V2000 -1.8035 0.2793 0.0000 P 0 0 3 0 0 0 0 0 0 -1.0517 0.2759 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5552 0.2793 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8035 1.0276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8103 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4759 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0.1655 0.3862 0.0000 C 0 0 2 0 0 0 0 0 0 0.1655 -0.3621 0.0000 C 0 0 2 0 0 0 0 0 0 0.8172 0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0.8172 -0.7414 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4759 -0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 1.4724 0.3862 0.0000 C 0 0 2 0 0 0 0 0 0 1.4724 -0.3621 0.0000 C 0 0 1 0 0 0 0 0 0 0.8172 -1.4897 0.0000 O 0 0 0 0 0 0 0 0 0 2.1207 0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 2.1207 -0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 7 6 1 1 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 11 1 6 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 14 1 1 0 0 12 15 1 1 0 0 13 16 1 1 0 0 12 13 1 0 0 0 M END > HMDB01078 > Mannose 6-phosphate > SMP00064 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 101 16 16 0 1 0 999 V2000 0.2103 0.2655 0.0000 C 0 0 3 0 0 0 0 0 0 -0.4448 0.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0.2103 -0.4828 0.0000 C 0 0 1 0 0 0 0 0 0 0.8586 0.6379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0966 0.2655 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4448 -0.8621 0.0000 C 0 0 2 0 0 0 0 0 0 0.8586 -0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 1.6069 0.6414 0.0000 P 0 0 3 0 0 0 0 0 0 -1.0966 -0.4828 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7379 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4448 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 1.6069 1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 1.6069 -0.1103 0.0000 O 0 0 0 0 0 0 0 0 0 2.3586 0.6414 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7379 -0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3138 0.1552 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 1 6 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 1 0 0 6 11 1 1 0 0 8 12 1 0 0 0 8 13 1 0 0 0 8 14 2 0 0 0 9 15 1 6 0 0 10 16 1 0 0 0 6 9 1 0 0 0 M END > HMDB01586 > Glucose 1-phosphate > SMP00010; SMP00040; SMP00043; SMP00058; SMP00128 $$$$ ACD/Labs01190913542D 43 50 0 0 0 0 0 0 0 0 2 V2000 24.5661 -10.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9351 -14.6095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3889 -10.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8201 -13.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5593 -15.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3276 -16.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3000 -14.2663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0942 -15.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7277 -11.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3850 -14.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3892 -12.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1633 -14.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2383 -18.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5508 -14.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1326 -12.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1041 -16.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2275 -10.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7134 -14.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4938 -16.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3508 -18.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2707 -15.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6098 -19.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7381 -17.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8200 -14.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8200 -15.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9168 -17.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9853 -17.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0523 -15.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0248 -14.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6696 -17.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9853 -13.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6287 -16.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6422 -13.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6287 -14.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8893 -12.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8349 -14.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7106 -12.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8349 -15.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8066 -16.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7790 -13.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8758 -16.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8484 -13.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2957 -15.4123 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 28 1 0 0 0 0 5 29 2 0 0 0 0 6 27 2 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 33 1 0 0 0 0 8 32 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 27 39 1 0 0 0 0 28 39 2 0 0 0 0 29 40 1 0 0 0 0 30 41 2 0 0 0 0 31 37 1 0 0 0 0 31 40 2 0 0 0 0 32 38 2 0 0 0 0 32 41 1 0 0 0 0 33 35 1 0 0 0 0 33 42 2 0 0 0 0 34 36 2 0 0 0 0 34 42 1 0 0 0 0 35 37 2 0 0 0 0 36 38 1 0 0 0 0 8 43 1 0 0 0 0 7 43 1 0 0 0 0 43 6 1 0 0 0 0 43 5 1 0 0 0 0 M CHG 1 43 2 M END > HMDB03178 > Heme > SMP00024 $$$$ 42 44 0 0 0 0 0 0 0 0999 V2000 17.1705 -16.3540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0088 -15.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1705 -17.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3024 -17.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3187 -15.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8489 -16.3540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0088 -18.3808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6463 -17.9561 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 18.3596 -14.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4673 -16.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8489 -17.6908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0148 -19.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9715 -17.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6463 -19.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6463 -16.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3095 -17.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5761 -18.3515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6545 -17.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0006 -19.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7502 -18.3691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3562 -19.6182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2346 -20.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5994 -16.1352 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 27.1396 -20.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4321 -15.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7655 -15.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3912 -14.1201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2836 -16.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7655 -14.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6052 -13.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6052 -12.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6300 -15.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6349 -14.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4249 -13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4297 -12.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6270 -18.3857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6267 -17.0333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8400 -13.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4075 -16.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6267 -19.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8400 -20.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4143 -20.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 1 5 1 6 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 1 6 0 0 8 13 1 0 0 0 8 14 1 0 0 0 8 15 2 0 0 0 13 16 1 0 0 0 17 16 1 1 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 22 1 6 0 0 20 23 1 1 0 0 21 24 1 6 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 26 29 2 0 0 0 27 30 2 0 0 0 30 31 1 0 0 0 7 11 1 0 0 0 20 21 1 0 0 0 29 30 1 0 0 0 6 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 11 36 1 1 0 0 6 37 1 1 0 0 33 38 1 1 0 0 32 39 1 6 0 0 36 40 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 M END > HMDB01176 > Cytidine monophosphate N-acetylneuraminic acid > SMP00045 $$$$ ACD/Labs01190913492D 9 9 0 0 0 0 0 0 0 0 1 V2000 24.6484 -15.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2069 -16.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4806 -14.1793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5832 -16.1164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1706 -14.8469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0353 -15.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9957 -14.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2506 -15.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9157 -15.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 M END > HMDB03192 > 5-Aminoimidazole-4-carboxamide > SMP00168 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 501 6 5 0 0 0 999 V2000 -0.1069 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0.5414 0.0621 0.0000 S 0 0 3 0 0 0 0 0 0 -0.7552 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 1.1966 -0.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0.5310 0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4069 -0.3138 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 M END > HMDB00965 > Hypotaurine > SMP00021 $$$$ ACD/Labs0330082028 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 13 0 0 0 M V30 BEGIN ATOM M V30 1 O 27.4634 -5.1956 0 0 M V30 2 O 25.1594 -9.1861 0 0 M V30 3 N 29.8737 -6.7856 0 0 M V30 4 N 27.4634 -9.1861 0 0 M V30 5 N 26.3113 -7.1908 0 0 M V30 6 N 29.8737 -8.9262 0 0 M V30 7 C 28.6152 -7.1908 0 0 M V30 8 C 28.6152 -8.521 0 0 M V30 9 C 27.4634 -6.5257 0 0 M V30 10 C 30.65 -7.856 0 0 M V30 11 C 30.2871 -5.5211 0 0 M V30 12 C 26.3113 -8.521 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 9 M V30 2 2 2 12 M V30 3 1 3 7 M V30 4 1 3 10 M V30 5 1 3 11 M V30 6 1 4 8 M V30 7 1 4 12 M V30 8 1 5 9 M V30 9 1 5 12 M V30 10 1 6 8 M V30 11 2 6 10 M V30 12 2 7 8 M V30 13 1 7 9 M V30 END BOND M V30 END CTAB M END > HMDB01991 > 7-Methylxanthine > SMP00028 $$$$ ACD/Labs12170810192D 11 11 0 0 0 0 0 0 0 0 1 V2000 21.5656 -24.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9932 -25.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8512 -22.9588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4223 -25.4339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4223 -26.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8512 -23.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7077 -25.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1367 -24.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1367 -25.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7077 -24.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4223 -23.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 M END > HMDB04193 > N1-Methyl-2-pyridone-5-carboxamide > SMP00048 $$$$ ACD/Labs01190914152D 34 33 0 0 1 0 0 0 0 0 1 V2000 27.7501 -17.7539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 27.0357 -15.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8922 -21.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4632 -16.9289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3211 -21.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1777 -15.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6067 -18.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3211 -20.2290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7501 -19.4040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0357 -16.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0357 -18.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7501 -16.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0357 -18.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3211 -16.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3226 -20.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6067 -16.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 -20.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3226 -21.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6067 -20.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8922 -16.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 -19.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 -17.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 -21.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6067 -21.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1777 -16.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3211 -19.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7516 -18.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7516 -18.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4646 -16.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 -16.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1791 -16.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3226 -16.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8936 -16.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6081 -16.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 10 2 1 6 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 26 2 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 29 1 1 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 22 30 1 0 0 0 0 27 28 2 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 M END > HMDB03080 > Leukotriene D4 > SMP00075; SMP00353 $$$$ ISISHOST03240423102D 1 1.00000 0.00000 3813 55 57 0 1 0 999 V2000 0.5517 2.7897 0.0000 N 0 0 3 0 0 0 0 0 0 0.2379 1.4862 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7621 2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0.5517 3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0.0103 0.7828 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3828 1.9345 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7621 3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4172 2.4069 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1034 3.9276 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7552 0.7828 0.0000 C 0 0 1 0 0 0 0 0 0 0.4552 0.1759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9931 1.4966 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4172 3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0690 2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1379 0.2448 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6931 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0690 3.5483 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4207 4.6724 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9345 0.2483 0.0000 P 0 0 3 0 0 0 0 0 0 -2.7724 1.2172 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8793 0.9621 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6517 0.2552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9414 -0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9172 1.2207 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9172 -0.3690 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9103 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6379 1.2172 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9103 -1.8966 0.0000 P 0 0 3 0 0 0 0 0 0 -3.1310 -1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9241 -2.7862 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6655 -1.8828 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4828 -1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8345 -1.8828 0.0000 C 0 0 3 0 0 0 0 0 0 -1.0035 -1.4828 0.0000 C 0 0 3 0 0 0 0 0 0 -1.8517 -2.4862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8517 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3517 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0035 -0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0.2966 -1.4828 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3517 -2.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0.9448 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 1.5966 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 2.2448 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 2.8966 -1.4828 0.0000 N 0 0 0 0 0 0 0 0 0 2.2448 -2.6069 0.0000 O 0 0 0 0 0 0 0 0 0 3.5448 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 4.1931 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 4.8448 -1.8552 0.0000 S 0 0 0 0 0 0 0 0 0 5.4931 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 6.1414 -1.8552 0.0000 C 0 0 2 0 0 0 0 0 0 5.4931 -0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 6.7897 -1.4828 0.0000 C 0 0 2 0 0 0 0 0 0 6.1414 -2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 7.4414 -1.8552 0.0000 C 0 0 0 0 0 0 0 0 0 6.7897 -0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 23 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 50 53 1 6 0 0 52 54 1 0 0 0 52 55 1 1 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 M END > HMDB01356 > 2-Methyl-3-hydroxybutyryl-CoA > SMP00032; SMP00137 $$$$ (3a,5b,12a)-3,12-dihydroxy-Cholan-24-oic acid.mol ChemDraw06090516282D 32 35 0 0 0 0 0 0 0 0999 V2000 -2.4539 -2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 2.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 2.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 0.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -1.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 3.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 1.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 0.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -2.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -3.1589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -1.9214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -0.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.9214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 1 12 18 1 0 9 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 8 22 1 0 22 23 1 0 3 23 1 0 5 23 1 0 23 24 1 1 16 25 2 0 16 26 1 0 20 27 1 6 1 28 1 6 5 29 1 1 22 30 1 6 8 31 1 1 9 32 1 6 M END > HMDB00626 > Deoxycholic acid > SMP00035; SMP00314 $$$$ Androstenedione.mol ChemDraw06090516352D 24 27 0 0 0 0 0 0 0 0999 V2000 -2.0637 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 15 1 0 15 16 1 1 15 17 1 0 17 18 1 0 18 19 1 0 9 19 1 0 19 20 1 0 4 20 1 0 6 20 1 0 20 21 1 1 19 22 1 6 9 23 1 1 10 24 1 6 M END > HMDB00053 > Androstenedione > SMP00068; SMP00356 $$$$ ACD/Labs03190815342D 19 20 0 0 1 0 0 0 0 0 1 V2000 15.9747 -27.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4174 -29.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7469 -29.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1259 -27.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0307 -27.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7043 -27.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7420 -28.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3757 -27.3828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4952 -28.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5240 -27.2582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0405 -26.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7128 -26.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8729 -25.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5526 -30.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6655 -30.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4716 -28.0338 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.1635 -26.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5092 -28.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4339 -27.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 1 0 0 0 6 7 1 0 0 0 0 4 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 8 1 0 0 0 0 12 13 1 0 0 0 0 3 14 1 6 0 0 0 2 15 1 6 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 M END > HMDB01235 > 5-Aminoimidazole ribonucleotide > SMP00050 $$$$ HMDB04031.mol ChemDraw05160714192D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.3522 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -1.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 1.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 1 12 19 1 1 9 20 1 1 5 21 1 1 10 22 1 6 14 23 1 6 11 24 1 6 2 25 2 0 18 26 1 0 18 27 2 0 M END > HMDB04031 > 11b-Hydroxyprogesterone > SMP00130 $$$$ Caprylic acid.mol ChemDraw06090516352D 10 9 0 0 0 0 0 0 0 0999 V2000 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 2 0 1 10 1 0 M END > HMDB00482 > Caprylic acid > SMP00052 $$$$ ACD/Labs11210815392D 11 10 0 0 1 0 0 0 0 0 2 V2000 11.3088 -9.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4523 -8.6342 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.7377 -9.8718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8798 -9.0467 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5944 -8.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3088 -9.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5724 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0186 -7.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5807 -10.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0233 -8.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7377 -9.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > HMDB00062 > L-Carnitine > SMP00030; SMP00052 $$$$ ACD/Labs01200910082D 55 57 0 0 0 0 0 0 0 0 1 V2000 22.2711 -19.2305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9939 -18.8992 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5683 -19.9219 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9896 -19.7751 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.4771 -21.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4408 -19.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -20.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8999 -20.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5470 -18.2870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3817 -18.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2365 -19.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7428 -20.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6060 -19.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0520 -20.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0021 -21.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0845 -19.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3265 -19.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6527 -20.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5007 -18.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3435 -18.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1091 -20.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5304 -20.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4358 -22.4155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4358 -23.7433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -22.2543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 -23.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -24.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3387 -20.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1814 -19.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6943 -20.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2083 -20.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4785 -20.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6920 -21.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1468 -20.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 -22.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9172 -23.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 -23.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1641 -19.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9172 -20.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4110 -19.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -23.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5010 -19.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8272 -20.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 -22.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5855 -19.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0069 -19.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7600 -20.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4283 -19.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8497 -19.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6028 -19.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6925 -19.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0242 -19.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6077 -18.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4456 -19.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1139 -18.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 52 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 34 1 0 0 0 0 12 40 1 0 0 0 0 15 39 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 52 2 0 0 0 0 22 54 2 0 0 0 0 23 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 41 1 0 0 0 0 26 44 2 0 0 0 0 27 41 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 35 37 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > HMDB01157 > 2-Methylacetoacetyl-CoA > SMP00032; SMP00137; SMP00173 $$$$ ACD/Labs10060817342D 12 12 0 0 0 0 0 0 0 0 1 V2000 20.1380 -12.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4730 -11.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1432 -11.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4783 -10.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1432 -8.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4783 -7.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1485 -7.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4836 -8.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1485 -10.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1380 -10.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4677 -10.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4730 -8.8686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > HMDB00779 > HMDB00779 > SMP00206 $$$$ ISISHOST03240423132D 1 1.00000 0.00000 5085 27 29 0 1 0 999 V2000 1.1310 -0.0345 0.0000 N 0 0 3 0 0 0 0 0 0 1.5897 -0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0.5724 -0.2138 0.0000 C 0 0 2 0 0 0 0 0 0 1.3448 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 2.1276 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 1.6448 -0.9690 0.0000 N 0 0 0 0 0 0 0 0 0 0.0897 0.1517 0.0000 O 0 0 0 0 0 0 0 0 0 0.3862 -0.7552 0.0000 C 0 0 1 0 0 0 0 0 0 1.9690 0.5621 0.0000 N 0 0 0 0 0 0 0 0 0 2.6724 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2172 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3897 -0.1931 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2069 -0.7552 0.0000 C 0 0 1 0 0 0 0 0 0 0.5690 -1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 2.7379 -0.8414 0.0000 N 0 0 0 0 0 0 0 0 0 3.1483 0.1552 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9552 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4000 -1.3241 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9690 0.5724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5759 0.5793 0.0000 P 0 0 3 0 0 0 0 0 0 -2.1793 0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5793 1.1862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5793 -0.0241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7000 0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2207 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7034 1.4897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7414 0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB06806 > Propinol adenylate > SMP00016 $$$$ ACD/Labs01190913392D 13 14 0 0 0 0 0 0 0 0 1 V2000 21.7742 -11.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2033 -8.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2033 -11.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6983 -9.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4887 -10.0533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6983 -11.1297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2033 -12.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9547 -9.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4887 -10.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2033 -9.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9177 -10.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9177 -10.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1798 -10.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > HMDB02825 > Theobromine > SMP00028 $$$$ ACD/Labs11260814542D 5 4 0 0 0 0 0 0 0 0 2 V2000 5.4973 -5.3200 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 -5.3200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8323 -4.1682 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -6.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1623 -6.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 M CHG 1 2 -1 M END > HMDB06407 > Selenophosphate > SMP00029 $$$$ ACD/Labs11250810102D 58 60 0 0 1 0 0 0 0 0 1 V2000 30.9950 -11.8817 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.7178 -11.5504 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.2922 -12.5731 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.7135 -12.4263 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2010 -14.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1647 -12.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1072 -13.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6238 -13.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2709 -10.9382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1056 -10.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9604 -12.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3299 -12.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4667 -12.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7759 -13.2415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8084 -11.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7260 -13.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0504 -11.6731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3766 -13.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2246 -11.6487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0674 -11.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2543 -12.8923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 -13.0392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1597 -15.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1597 -16.3945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6645 -14.9055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9500 -16.1431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6645 -17.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0626 -12.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9053 -12.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4182 -12.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9322 -13.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2024 -13.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4159 -14.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8707 -12.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3790 -15.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6411 -15.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3790 -16.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8880 -12.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6645 -16.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6411 -12.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1349 -12.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2249 -11.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5511 -13.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9500 -15.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3094 -12.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7308 -12.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4839 -12.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1522 -12.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5736 -12.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5909 -11.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2592 -11.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8378 -11.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0123 -11.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3267 -12.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1695 -12.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4164 -11.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6806 -11.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7481 -12.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 1 58 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 13 41 1 0 0 0 0 16 40 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 21 55 2 0 0 0 0 22 58 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 39 1 0 0 0 0 26 44 2 0 0 0 0 27 39 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 55 1 0 0 0 0 53 57 1 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 M END > HMDB03941 > 3-Oxooctanoyl-CoA > SMP00051; SMP00054 $$$$ ACD/Labs0330082025 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 14 15 0 0 0 M V30 BEGIN ATOM M V30 1 O 31.6698 -7.847 0 0 M V30 2 O 27.1531 -5.1868 0 0 M V30 3 O 24.849 -9.1771 0 0 M V30 4 N 29.5634 -6.7766 0 0 M V30 5 N 27.1531 -9.1771 0 0 M V30 6 N 29.5634 -8.9174 0 0 M V30 7 N 26.001 -7.182 0 0 M V30 8 C 28.3049 -8.512 0 0 M V30 9 C 28.3049 -7.182 0 0 M V30 10 C 30.3397 -7.847 0 0 M V30 11 C 27.1531 -6.5169 0 0 M V30 12 C 26.001 -8.512 0 0 M V30 13 C 29.9768 -5.5122 0 0 M V30 14 C 27.1531 -10.5072 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 10 M V30 2 2 2 11 M V30 3 2 3 12 M V30 4 1 4 9 M V30 5 1 4 10 M V30 6 1 4 13 M V30 7 1 5 8 M V30 8 1 5 12 M V30 9 1 5 14 M V30 10 1 6 8 M V30 11 1 6 10 M V30 12 1 7 11 M V30 13 1 7 12 M V30 14 2 8 9 M V30 15 1 9 11 M V30 END BOND M V30 END CTAB M END > HMDB01982 > 3,7-Dimethyluric acid > SMP00028 $$$$ ACD/Labs11070814202D 30 33 0 0 1 0 0 0 0 0 1 V2000 20.5429 -15.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5940 -11.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.0361 -13.2199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4883 -13.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2338 -11.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5732 -14.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6853 -13.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0078 -12.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7270 -11.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0097 -12.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1218 -12.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2733 -14.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4579 -9.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5065 -8.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8036 -9.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3854 -14.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0855 -14.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6095 -12.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7215 -11.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8852 -10.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3459 -10.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2234 -8.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4216 -12.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3096 -12.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6457 -10.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4513 -9.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7389 -8.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9735 -14.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1580 -10.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2786 -7.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24 5 1 1 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 16 1 0 0 0 0 13 25 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 15 25 1 0 0 0 0 15 27 2 0 0 0 0 16 24 1 0 0 0 0 17 28 1 6 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 29 1 0 0 0 0 21 23 1 0 0 0 0 22 30 2 0 0 0 0 23 24 1 0 0 0 0 23 4 1 6 0 0 0 19 3 1 6 0 0 0 18 2 1 1 0 0 0 16 1 1 1 0 0 0 M END > HMDB06754 > 11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al > SMP00130 $$$$ Cytidine.mol ChemDraw06090516212D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.9660 0.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 1.2491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 1.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2216 -0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -0.6383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -0.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 1.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 0.0372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -0.9732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 6 3 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 10 17 1 0 M END > HMDB00089 > Cytidine > SMP00046 $$$$ ACD/Labs11070813082D 26 29 0 0 1 0 0 0 0 0 1 V2000 19.2591 -11.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2791 -8.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7982 -14.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8628 -13.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1300 -12.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0739 -11.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1945 -11.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7221 -10.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5109 -14.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3882 -9.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9983 -8.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5755 -13.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2882 -13.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7046 -12.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7691 -11.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3236 -10.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6934 -8.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4818 -11.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4173 -12.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6109 -10.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8179 -9.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4276 -9.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2237 -14.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1009 -9.7530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2641 -7.1838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9747 -9.4628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 16 18 1 0 0 0 0 21 17 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 26 1 6 0 0 0 M END > HMDB06760 > 11b,17a,21-Trihydroxypreg-nenolone > SMP00130 $$$$ ACD/Labs08050811332D 16 16 0 0 0 0 0 0 0 0 1 V2000 15.8249 -5.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0396 -5.1496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9768 -7.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1286 -3.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4322 -3.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7359 -3.8196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2805 -5.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9768 -5.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1286 -5.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4322 -5.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8878 -5.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7359 -5.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5842 -5.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8878 -7.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5842 -7.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7359 -7.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END > HMDB04083 > 4-(2-Amino-3-hydroxyphenyl)-2,4-dioxobutanoic acid > SMP00063 $$$$ ACD/Labs0614071114 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 25 26 1 0 1 M V30 BEGIN ATOM M V30 1 C 21.9478 -15.4229 0 0 M V30 2 C 20.8214 -16.1304 0 0 M V30 3 C 20.8711 -17.4597 0 0 M V30 4 C 22.0469 -18.0812 0 0 M V30 5 C 23.1732 -17.3738 0 0 M V30 6 O 23.1255 -16.0473 0 0 M V30 7 C 25.4264 -15.9703 0 0 M V30 8 C 25.4787 -17.3038 0 0 M V30 9 C 26.6519 -17.9211 0 0 M V30 10 C 27.7783 -17.2135 0 0 M V30 11 C 27.7286 -15.8843 0 0 M V30 12 O 26.556 -15.2626 0 0 M V30 13 O 19.6502 -15.4998 0 0 M V30 14 C 21.9083 -14.0933 0 0 M V30 15 O 20.4662 -13.3293 0 0 M V30 16 O 19.7394 -18.1586 0 0 M V30 17 O 22.0864 -19.4109 0 0 M V30 18 O 24.3444 -18.0043 0 0 M V30 19 C 24.2553 -15.3397 0 0 M V30 20 O 24.2157 -14.0131 0 0 M V30 21 O 26.6914 -19.2506 0 0 M V30 22 O 28.9494 -17.8441 0 0 M V30 23 O 28.8603 -15.1854 0 0 M V30 24 C 18.5162 -16.2003 0 0 M V30 25 C 30.0288 -15.8145 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 2 3 M V30 3 1 3 4 M V30 4 1 4 5 M V30 5 1 5 6 M V30 6 1 6 1 M V30 7 1 7 8 M V30 8 1 8 9 M V30 9 1 9 10 M V30 10 1 10 11 M V30 11 1 11 12 M V30 12 1 12 7 M V30 13 1 2 13 CFG=3 M V30 14 1 1 14 CFG=1 M V30 15 1 14 15 M V30 16 1 3 16 CFG=1 M V30 17 1 4 17 CFG=3 M V30 18 1 5 18 CFG=3 M V30 19 1 8 18 CFG=3 M V30 20 1 7 19 CFG=1 M V30 21 1 19 20 M V30 22 1 9 21 CFG=1 M V30 23 1 10 22 CFG=3 M V30 24 1 11 23 CFG=3 M V30 25 1 24 13 CFG=3 M V30 26 1 25 23 CFG=3 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SRU 0 LABEL=n CONNECT=HT ATOMS=(23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15- M V30 16 17 18 19 20 21 22 23) BRKXYZ=(9 19.0855 -16.9575 0 19.0855 -14.7408 - M V30 0 0 0 0) BRKXYZ=(9 29.4373 -14.3862 0 29.4373 -16.6028 0 0 0 0) M V30 END SGROUP M V30 END CTAB M END > HMDB03403 > Amylose > SMP00058; SMP00391 $$$$ ACD/Labs09090815522D 64 64 0 0 1 0 0 0 0 0 1 V2000 28.2629 -8.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2496 -6.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7028 -7.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1555 -6.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1245 -8.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6852 -7.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3961 -7.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3646 -7.2580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4264 -8.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3313 -7.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5329 -6.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6923 -6.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1037 -7.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1325 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1612 -7.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0749 -7.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1901 -7.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0461 -7.4025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.8088 -8.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0671 -6.0930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3133 -9.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0239 -9.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.9684 -8.5642 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.9684 -9.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9424 -7.7797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0506 -8.6319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8476 -6.6570 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.7801 -5.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7144 -6.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0380 -7.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3685 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5203 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6721 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8239 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9757 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1275 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2793 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4311 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5829 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7347 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8865 -7.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0383 -7.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0383 -5.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6435 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7953 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9471 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0989 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2507 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4025 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5543 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7061 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8579 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0097 -9.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1615 -9.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1615 -11.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 1 6 1 1 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 7 1 0 0 0 0 14 21 1 6 0 0 0 14 22 1 1 0 0 0 23 9 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 10 27 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 17 1 0 0 0 0 46 47 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 21 1 0 0 0 0 63 64 2 0 0 0 0 M END > HMDB10032 > PIP2(16:0/16:0) > SMP00320; SMP00321; SMP00391 $$$$ ACD/Labs01200909532D 16 15 0 0 1 0 0 0 0 0 1 V2000 21.4432 -17.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1577 -16.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7287 -16.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4432 -18.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8721 -17.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0142 -17.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7287 -16.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7287 -18.5123 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.5867 -16.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8721 -18.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3011 -17.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0156 -16.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7301 -17.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0156 -16.0373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4446 -16.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7301 -18.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 6 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > HMDB01049 > Gamma-Glutamylcysteine > SMP00013; SMP00015; SMP00072; SMP00337 $$$$ 1099 -OEChem-03030813412D 4 3 0 0 0 0 0 0 0999 V2000 2.8660 0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7321 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M CHG 2 2 -1 3 -1 M END > HMDB00240 > Sulfite > SMP00041 $$$$ ACD/Labs06010711422D 12 12 0 0 1 0 0 0 0 0 1 V2000 19.7970 -5.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6451 -9.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9489 -11.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1007 -3.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9489 -5.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9489 -7.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1007 -5.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7970 -7.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1007 -7.8158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7970 -9.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1007 -9.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9489 -9.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 1 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > HMDB00216 > Norepinephrine > SMP00006; SMP00012; SMP00170; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00366; SMP00367; SMP00368 $$$$ ACD/Labs01220914492D 60 62 0 0 1 0 0 0 0 0 1 V2000 37.1533 -13.7737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1533 -15.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9108 -13.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9108 -12.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7621 -17.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4276 -17.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1533 -11.7028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.9126 -12.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0718 -15.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0594 -15.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8063 -11.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7833 -14.0268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6682 -18.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7939 -12.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8859 -15.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7939 -13.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3337 -14.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5215 -18.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8063 -10.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5177 -18.8128 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.3673 -18.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5177 -20.1474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8735 -17.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1832 -14.9702 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.0097 -14.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1832 -16.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5389 -13.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8592 -14.9702 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.7087 -14.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8592 -16.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2149 -13.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0533 -14.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2268 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3543 -14.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5048 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6553 -14.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8057 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9562 -14.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1297 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2802 -14.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4077 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5582 -14.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0750 -13.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0856 -13.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2802 -16.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1297 -12.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5048 -12.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9028 -14.3029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -14.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8401 -14.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1437 -14.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2955 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4473 -14.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5992 -14.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7510 -14.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7510 -16.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -12.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2955 -12.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 48 57 1 0 0 0 0 58 57 2 0 0 0 0 59 50 1 0 0 0 0 60 54 1 0 0 0 0 M END > HMDB11604 > 4,8-Dimethylnonanoyl-CoA > SMP00030 $$$$ ACD/Labs11180810172D 11 10 0 0 1 0 0 0 0 0 1 V2000 23.9973 -11.6466 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.7118 -11.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5848 -10.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2828 -12.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1407 -12.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8553 -11.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4098 -12.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1407 -10.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4263 -11.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4263 -12.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1407 -11.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 9 2 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M END > HMDB03391 > 2-Phospho-D-glyceric acid > SMP00040; SMP00128 $$$$ HMDB04026.mol ChemDraw05160713222D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.4797 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -2.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -0.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 0.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -0.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 -2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -1.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 1.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 2.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 1 12 19 1 1 9 20 1 1 5 21 1 1 2 22 1 1 10 23 1 6 11 24 1 6 18 25 2 0 18 26 1 0 26 27 1 0 M END > HMDB04026 > 21-Hydroxypregnenolone > SMP00130 $$$$ ACD/Labs09260810022D 14 14 0 0 0 0 0 0 0 0 1 V2000 19.1149 -15.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7799 -14.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1149 -13.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7799 -12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1099 -12.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7749 -13.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1099 -14.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7749 -15.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1049 -13.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7699 -14.7812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7699 -12.4776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7749 -11.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1049 -11.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1099 -10.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M END > HMDB06955 > 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate > SMP00017 $$$$ ACD/Labs01190910562D 11 10 0 0 0 0 0 0 0 0 1 V2000 26.0261 -21.4788 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.7406 -21.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1695 -20.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3116 -21.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6136 -20.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5985 -21.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4386 -22.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8841 -22.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4551 -21.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1695 -21.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8841 -21.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 6 11 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > HMDB00807 > 3-Phosphoglyceric acid > SMP00004; SMP00039; SMP00040; SMP00128 $$$$ ACD/Labs07280911572D 26 29 0 0 1 0 0 0 0 0 1 V2000 19.9383 -19.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9276 -20.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7812 -19.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6240 -20.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6133 -21.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4561 -22.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7597 -22.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9169 -21.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0633 -22.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2205 -21.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2312 -20.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0848 -19.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0955 -18.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2526 -17.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3991 -18.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3884 -19.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6501 -20.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4400 -19.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6674 -18.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6628 -17.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9234 -17.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3963 -15.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3917 -14.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4010 -16.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9532 -17.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9492 -17.7362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > HMDB12460 > 11b,17a,21-Trihydroxy-5b-pregnane-3,20-dione > SMP00130 $$$$ ISISHOST03240423082D 1 1.00000 0.00000 3017 25 24 0 1 0 999 V2000 0.6000 0.4586 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0517 0.8345 0.0000 N 0 0 0 0 0 0 0 0 0 0.6103 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 1.2483 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1103 -0.8448 0.0000 S 0 0 0 0 0 0 0 0 0 2.0241 0.2862 0.0000 N 0 0 0 0 0 0 0 0 0 1.2483 1.5862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3483 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7000 -0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1103 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 2.7552 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0.5379 -1.9690 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7586 -1.9690 0.0000 O 0 0 0 0 0 0 0 0 0 3.4069 0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6483 0.8345 0.0000 C 0 0 1 0 0 0 0 0 0 1.1897 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0.5379 -2.7207 0.0000 O 0 0 0 0 0 0 0 0 0 3.4034 -0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 4.0552 0.9345 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2966 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6483 1.5862 0.0000 N 0 0 0 0 0 0 0 0 0 -3.9448 0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2966 -0.2897 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 9 13 1 0 0 0 11 14 1 0 0 0 11 15 2 0 0 0 12 16 1 0 0 0 13 17 1 0 0 0 14 18 1 0 0 0 14 19 1 1 0 0 16 20 1 0 0 0 16 21 2 0 0 0 17 22 1 1 0 0 17 23 1 0 0 0 22 24 1 0 0 0 22 25 2 0 0 0 M END > HMDB01066 > S-Lactoylglutathione > SMP00060; SMP00196 $$$$ ACD/Labs11060813522D 29 32 0 0 1 0 0 0 0 0 1 V2000 23.9174 -10.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7265 -10.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3027 -13.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0613 -16.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4451 -14.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9045 -12.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2055 -12.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4936 -14.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5634 -16.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7816 -17.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7577 -17.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2131 -15.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9095 -17.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3649 -15.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9095 -19.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2131 -19.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6165 -11.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1926 -14.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0613 -19.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7577 -19.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7816 -15.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5167 -17.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2131 -17.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3649 -19.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3649 -17.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0613 -17.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5167 -15.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6058 -19.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5167 -19.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 26 4 1 1 0 0 0 27 5 1 1 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 20 28 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 1 0 0 0 M END > HMDB06892 > 7a-Hydroxy-5b-cholestan-3-one > SMP00035 $$$$ Uric acid.mol ChemDraw06070514062D 8 8 0 0 0 0 0 0 0 0999 V2000 0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 1 8 1 0 0 0 M END > HMDB00300 > Uracil > SMP00007; SMP00046; SMP00202; SMP00219 $$$$ ACD/Labs11260815152D 2 1 0 0 0 0 0 0 0 0 1 V2000 26.4422 -14.8780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3808 -14.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M END > HMDB03378 > Nitric oxide > SMP00020; SMP00207 $$$$ ACD/Labs10100810532D 4 3 0 0 0 0 0 0 0 0 2 V2000 23.7500 -16.8308 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 22.0700 -16.0453 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 23.7338 -18.7127 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 25.8875 -15.8808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M CHG 2 2 -1 3 -1 M END > HMDB11119 > Selenite > SMP00029 $$$$ ACD/Labs01190911062D 18 18 0 0 0 0 0 0 0 0 1 V2000 26.0237 -12.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3275 -13.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0237 -9.4208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6311 -12.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3275 -8.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0237 -13.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4792 -14.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3275 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6311 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6311 -9.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4792 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4792 -7.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1755 -10.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4792 -11.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1755 -11.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3275 -12.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3275 -9.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4792 -10.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > HMDB02012 > Ubiquinone Q1 > SMP00065 $$$$ ACD/Labs12030812062D 79 85 0 0 1 0 0 0 0 0 1 V2000 24.2547 -23.7022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41.6065 -12.8537 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.6702 -11.6686 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.9556 -13.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.4682 -34.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 -34.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7298 -25.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7957 -19.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.2293 -8.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.5318 -12.0700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.0401 -10.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9717 -11.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2249 -16.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.6811 -13.6373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8228 -13.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3028 -18.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3687 -11.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.3900 -11.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5424 -14.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3959 -10.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9445 -12.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2198 -13.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6915 -12.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2708 -21.8895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 -18.8125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.4435 -7.7963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.3141 -5.8408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.5397 -9.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.4035 -7.6598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.1627 -5.3689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4392 -31.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4392 -29.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2874 -31.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1357 -31.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9253 -31.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6977 -29.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9146 -33.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2874 -29.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1357 -29.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3089 -33.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6977 -31.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4740 -30.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1144 -34.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6926 -31.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4392 -28.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1109 -28.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6705 -34.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9356 -30.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4320 -31.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4208 -33.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4123 -28.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2227 -27.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8256 -26.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1270 -26.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5401 -25.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6519 -24.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8415 -24.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5562 -23.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9694 -22.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6839 -20.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9855 -20.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3986 -19.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6731 -10.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8261 -10.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6862 -9.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5518 -8.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3848 -10.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1132 -17.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7580 -7.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1698 -6.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4146 -17.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2990 -6.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8277 -16.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6217 -6.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2410 -14.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0921 -16.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5636 -15.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8625 -8.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9190 -34.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 18 2 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 3 21 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 4 23 2 0 0 0 0 40 5 1 6 0 0 0 50 6 1 6 0 0 0 7 57 2 0 0 0 0 8 60 2 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 63 10 1 6 0 0 0 64 11 1 6 0 0 0 12 67 1 0 0 0 0 13 68 2 0 0 0 0 16 71 1 0 0 0 0 19 75 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 62 1 0 0 0 0 25 68 1 0 0 0 0 66 26 1 1 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 70 2 0 0 0 0 27 72 1 0 0 0 0 28 69 1 0 0 0 0 28 78 2 0 0 0 0 29 74 2 0 0 0 0 29 78 1 0 0 0 0 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 41 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 32 45 1 1 0 0 0 33 34 1 0 0 0 0 33 40 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 44 1 0 0 0 0 35 48 1 1 0 0 0 36 42 1 0 0 0 0 36 46 1 0 0 0 0 37 43 1 0 0 0 0 37 47 1 0 0 0 0 37 79 1 1 0 0 0 38 39 1 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 44 49 1 0 0 0 0 46 51 1 0 0 0 0 46 52 1 0 0 0 0 47 50 1 0 0 0 0 49 50 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 65 67 1 1 0 0 0 68 71 1 0 0 0 0 69 72 2 0 0 0 0 71 73 1 0 0 0 0 72 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 0 0 0 0 73 77 1 0 0 0 0 M END > HMDB06895 > 3a,7a-Dihydroxy-5b-cholest-24-enoyl-CoA > SMP00035 $$$$ ACD/Labs03180816332D 10 9 0 0 0 0 0 0 0 0 1 V2000 23.4870 -15.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4615 -14.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7965 -13.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7915 -13.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9433 -12.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7915 -14.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5146 -14.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2393 -13.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9433 -11.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9292 -14.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 M END > HMDB00227 > Mevalonic acid > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ (R)-3-Hydroxybutyric acid.mol ChemDraw05270511322D 7 6 0 0 0 0 0 0 0 0999 V2000 0.7146 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 3 7 1 1 0 0 M END > HMDB00011 > (R)-3-Hydroxybutyric acid > SMP00071 $$$$ Capric acid.mol ChemDraw06090516352D 12 11 0 0 0 0 0 0 0 0999 V2000 2.5006 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 1 11 2 0 1 12 1 0 M END > HMDB00511 > Capric acid > SMP00052 $$$$ ACD/Labs0704071235 18 18 0 0 1 0 0 0 0 0 1 V2000 30.8981 -20.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1131 -19.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4296 -23.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2114 -24.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4296 -25.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1647 -25.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1647 -24.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0887 -23.4499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2277 -22.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1517 -21.3454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4427 -21.5862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8406 -22.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5414 -24.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8406 -27.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0607 -29.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9623 -27.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 -29.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9506 -28.2259 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 1 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 11 9 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 6 0 0 0 4 13 1 6 0 0 0 5 14 1 1 0 0 0 17 18 1 0 0 0 0 16 18 2 0 0 0 0 15 18 1 0 0 0 0 14 18 1 0 0 0 0 M END > HMDB06211 > 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine > SMP00050 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4638 83 89 0 0 0 999 V2000 4.6966 -2.0793 0.0000 C 0 0 3 0 0 0 0 0 0 4.2517 -1.8207 0.0000 C 0 0 1 0 0 0 0 0 0 5.1414 -1.8241 0.0000 C 0 0 1 0 0 0 0 0 0 4.6897 -2.5897 0.0000 C 0 0 1 0 0 0 0 0 0 4.2552 -1.3069 0.0000 C 0 0 3 0 0 0 0 0 0 3.3552 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 5.5862 -2.0897 0.0000 C 0 0 3 0 0 0 0 0 0 5.1448 -1.3103 0.0000 C 0 0 0 0 0 0 0 0 0 5.1310 -2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 4.3241 -2.9483 0.0000 O 0 0 0 0 0 0 0 0 0 3.8103 -1.0483 0.0000 C 0 0 3 0 0 0 0 0 0 4.7000 -1.0552 0.0000 C 0 0 2 0 0 0 0 0 0 4.2517 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 3.3586 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 5.5793 -2.5966 0.0000 C 0 0 2 0 0 0 0 0 0 6.0310 -1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 5.5828 -1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 3.8172 -0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 5.0621 -0.6862 0.0000 O 0 0 0 0 0 0 0 0 0 6.0207 -2.8586 0.0000 C 0 0 0 0 0 0 0 0 0 6.4690 -2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 3.3621 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 4.2655 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 6.4621 -2.6103 0.0000 C 0 0 1 0 0 0 0 0 0 2.9103 -0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 6.8207 -2.9655 0.0000 O 0 0 0 0 0 0 0 0 0 2.4586 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 2.0069 -0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 2.4586 0.2517 0.0000 O 0 0 0 0 0 0 0 0 0 1.5552 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 2.0069 -1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 -0.5276 0.0000 S 0 0 0 0 0 0 0 0 0 1.5483 0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0.6448 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0.1862 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2724 -0.2621 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7276 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1793 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7276 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6379 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0931 -0.2655 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5517 -0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0035 -0.2655 0.0000 C 0 0 3 0 0 0 0 0 0 -2.5517 -1.0552 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4655 -0.5276 0.0000 C 0 0 3 0 0 0 0 0 0 -3.0035 0.2621 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9172 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4724 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3724 -0.5276 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9207 -0.5379 0.0000 P 0 0 3 0 0 0 0 0 0 -4.9207 0.5345 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9276 -1.1621 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4483 -0.5345 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9207 1.6483 0.0000 P 0 0 3 0 0 0 0 0 0 -4.0828 1.6586 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9207 2.1793 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4552 1.6552 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3621 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8690 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7034 1.3414 0.0000 C 0 0 2 0 0 0 0 0 0 -2.4448 2.1517 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1655 1.3414 0.0000 C 0 0 2 0 0 0 0 0 0 -2.9724 0.9655 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0035 1.8379 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8586 0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5345 0.9690 0.0000 P 0 0 3 0 0 0 0 0 0 -1.7862 2.7483 0.0000 N 0 0 3 0 0 0 0 0 0 -3.4897 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0517 0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5379 0.4345 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7069 2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7862 3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7069 3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1690 2.4862 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2448 3.5552 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1690 3.5483 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6276 2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6276 3.2828 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1724 4.0724 0.0000 N 0 0 0 0 0 0 0 0 0 4.2483 -2.3759 0.0000 H 0 0 0 0 0 0 0 0 0 5.1379 -2.3379 0.0000 H 0 0 0 0 0 0 0 0 0 5.5759 -3.1069 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 1 1 0 0 5 11 1 0 0 0 5 12 1 0 0 0 5 13 1 0 0 0 6 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 11 18 1 0 0 0 12 19 1 1 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 20 24 1 0 0 0 22 25 1 0 0 0 24 26 1 1 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 32 1 0 0 0 30 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 37 39 2 0 0 0 38 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 43 45 1 0 0 0 43 46 1 0 0 0 45 47 1 0 0 0 45 48 1 0 0 0 45 49 1 0 0 0 47 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 51 54 2 0 0 0 52 55 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 55 58 2 0 0 0 56 59 1 0 0 0 60 59 1 1 0 0 60 61 1 0 0 0 60 62 1 0 0 0 61 63 1 0 0 0 61 64 1 6 0 0 62 65 1 0 0 0 63 66 1 6 0 0 64 67 1 0 0 0 65 68 1 1 0 0 67 69 1 0 0 0 67 70 1 0 0 0 67 71 2 0 0 0 68 72 1 0 0 0 68 73 1 0 0 0 72 74 2 0 0 0 72 75 1 0 0 0 73 76 2 0 0 0 74 77 1 0 0 0 75 78 2 0 0 0 77 79 2 0 0 0 77 80 1 0 0 0 8 12 1 0 0 0 9 15 1 0 0 0 11 14 1 0 0 0 21 24 1 0 0 0 63 65 1 0 0 0 74 76 1 0 0 0 78 79 1 0 0 0 2 81 1 1 0 0 3 82 1 1 0 0 15 83 1 6 0 0 M END > HMDB06891 > 3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA > SMP00035 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1181 9 9 0 0 0 999 V2000 0.1483 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0.1483 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 -0.4690 0.0000 N 0 0 0 0 0 0 0 0 0 0.8000 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1586 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0.7966 -1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 1.4448 -0.0828 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1586 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 9 1 0 0 0 M END > HMDB01084 > D-1-Piperideine-2-carboxylic acid > SMP00037; SMP00186 $$$$ L-Lysine.mol ChemDraw06100516032D 10 9 0 0 0 0 0 0 0 0999 V2000 1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 2 0 1 10 1 0 M END > HMDB00182 > L-Lysine > SMP00001; SMP00019; SMP00037; SMP00066; SMP00174; SMP00186; SMP00189; SMP00197; SMP00239 $$$$ ACD/Labs03200816072D 10 9 0 0 0 0 0 0 0 0 1 V2000 23.2750 -20.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4268 -19.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5786 -20.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5786 -21.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7304 -19.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8823 -20.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0341 -19.7705 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.1859 -20.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0341 -18.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1859 -19.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END > HMDB01473 > Dihydroxyacetone phosphate > SMP00025; SMP00039; SMP00040; SMP00064; SMP00124; SMP00128; SMP00355 $$$$ ACD/Labs11100814392D 30 33 0 0 1 0 0 0 0 0 1 V2000 23.6886 -18.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6886 -19.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8404 -20.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9922 -19.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9922 -18.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8404 -17.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1440 -20.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2958 -19.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2958 -18.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1440 -17.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4477 -17.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4477 -16.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2958 -15.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1440 -16.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7127 -17.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4945 -16.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7127 -15.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5367 -20.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5868 -14.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1237 -14.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9922 -16.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5868 -18.8032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2337 -13.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4246 -14.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8356 -12.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1366 -12.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5476 -11.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8485 -11.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6576 -10.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9643 -15.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 1 1 0 0 0 12 19 1 1 0 0 0 17 20 1 1 0 0 0 5 21 1 1 0 0 0 11 22 1 6 0 0 0 20 23 1 6 0 0 0 24 20 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 27 1 0 0 0 0 17 30 1 6 0 0 0 M END > HMDB02027 > 8-Dehydrocholesterol > SMP00023; SMP00387; SMP00388; SMP00389 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 152 65 67 0 1 0 999 V2000 -0.3310 2.3034 0.0000 N 0 0 3 0 0 0 0 0 0 -0.6345 1.0345 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6069 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3276 3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2345 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8552 0.3517 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6069 3.0414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2448 1.9310 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9655 3.4138 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8310 1.0483 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6000 0.3517 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4241 -0.2379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2448 3.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8759 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5138 1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9724 -0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8759 3.0414 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2483 4.1345 0.0000 N 0 0 0 0 0 0 0 0 0 -3.5103 0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7483 -0.1690 0.0000 P 0 0 3 0 0 0 0 0 0 -4.6759 0.7759 0.0000 P 0 0 3 0 0 0 0 0 0 -2.7379 0.5724 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4034 -0.1621 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7552 -0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6759 -0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6862 1.4897 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4069 0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6724 -2.2552 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9310 -2.2552 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6828 -3.1172 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4483 -2.2586 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2828 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6517 -2.2414 0.0000 C 0 0 3 0 0 0 0 0 0 -2.0172 -1.8759 0.0000 C 0 0 3 0 0 0 0 0 0 -2.6379 -2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6793 -1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3862 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0172 -1.1483 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7552 -1.8759 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3862 -2.9724 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1241 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.5103 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 1.1414 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 1.7724 -1.8759 0.0000 N 0 0 0 0 0 0 0 0 0 1.1414 -2.9724 0.0000 O 0 0 0 0 0 0 0 0 0 2.4035 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 3.0345 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 3.6690 -2.2414 0.0000 S 0 0 0 0 0 0 0 0 0 4.3000 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 4.9310 -2.2414 0.0000 C 0 0 0 0 0 0 0 0 0 4.3000 -1.1448 0.0000 O 0 0 0 0 0 0 0 0 0 5.5621 -1.8759 0.0000 C 0 0 0 0 0 0 0 0 0 5.5621 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 6.1966 -0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 6.1966 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 6.8276 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 6.8276 1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 6.1966 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 6.1966 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 5.5621 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 4.9310 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 4.3000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6690 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 3.0345 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.4035 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01338 > Palmityl-CoA > SMP00025; SMP00034; SMP00039; SMP00051; SMP00054 $$$$ ACD/Labs0331081815 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 22 21 0 0 0 M V30 BEGIN ATOM M V30 1 O 39.7941 -6.7253 0 0 M V30 2 O 38.6423 -4.7304 0 0 M V30 3 C 34.0351 -6.0604 0 0 M V30 4 C 35.1868 -6.7253 0 0 M V30 5 C 32.8833 -6.7253 0 0 M V30 6 C 36.3386 -6.0604 0 0 M V30 7 C 31.7313 -6.0604 0 0 M V30 8 C 37.4905 -6.7253 0 0 M V30 9 C 30.5797 -6.7253 0 0 M V30 10 C 38.6423 -6.0604 0 0 M V30 11 C 29.4278 -6.0604 0 0 M V30 12 C 28.276 -6.7253 0 0 M V30 13 C 27.1242 -6.0604 0 0 M V30 14 C 25.9724 -6.7253 0 0 M V30 15 C 24.8207 -6.0604 0 0 M V30 16 C 23.6689 -6.7253 0 0 M V30 17 C 21.3652 -6.7253 0 0 M V30 18 C 22.5169 -6.0604 0 0 M V30 19 C 20.2134 -6.0604 0 0 M V30 20 C 17.9097 -6.0604 0 0 M V30 21 C 19.0617 -6.7253 0 0 M V30 22 C 16.7579 -6.7253 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 10 M V30 2 2 2 10 M V30 3 1 3 4 M V30 4 1 3 5 M V30 5 1 4 6 M V30 6 1 5 7 M V30 7 1 6 8 M V30 8 1 7 9 M V30 9 1 8 10 M V30 10 2 9 11 M V30 11 1 11 12 M V30 12 1 12 13 M V30 13 2 13 14 M V30 14 1 14 15 M V30 15 1 15 16 M V30 16 2 16 18 M V30 17 1 17 18 M V30 18 1 17 19 M V30 19 2 19 21 M V30 20 1 20 21 M V30 21 1 20 22 M V30 END BOND M V30 END CTAB M END > HMDB02177 > 8,11,14,17-Eicosatetraenoic acid > SMP00018 $$$$ ACD/Labs07140812202D 27 30 0 0 1 0 0 0 0 0 1 V2000 17.3193 -24.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3193 -26.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9374 -27.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5555 -26.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5555 -24.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9374 -24.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1737 -27.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7918 -26.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7918 -24.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1737 -24.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 -24.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 -22.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7918 -21.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1737 -22.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1870 -24.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2852 -23.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1870 -21.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7011 -27.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5555 -23.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6053 -20.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7644 -19.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7918 -23.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1737 -25.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.0324 -21.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5141 -18.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5920 -19.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6053 -25.8707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 1 1 0 0 0 5 19 1 1 0 0 0 12 20 1 1 0 0 0 17 21 1 1 0 0 0 9 22 1 1 0 0 0 10 23 1 6 0 0 0 17 24 1 6 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 11 27 1 6 0 0 0 M END > HMDB00363 > 17a-Hydroxypregnenolone > SMP00068; SMP00130; SMP00372; SMP00373 $$$$ ACD/Labs11210815132D 79 85 0 0 1 0 0 0 0 0 1 V2000 21.9791 -15.8878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.8907 -5.1167 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.6805 -8.4232 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 -9.3776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.7694 -22.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3020 -22.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2738 -17.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5553 -13.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1636 -7.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4770 -5.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2617 -6.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4879 -8.2531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6825 -11.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5917 -12.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1770 -4.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3045 -4.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3606 -10.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8732 -8.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6045 -5.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5104 -7.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8507 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4012 -9.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8328 -9.1213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8500 -14.7633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9772 -12.8547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6318 -7.7775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6156 -8.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5168 -6.5617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9135 -6.8636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3504 -8.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -20.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -19.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0369 -21.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3225 -20.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5717 -21.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5320 -19.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5650 -21.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0369 -19.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3225 -19.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5320 -20.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0502 -21.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0135 -20.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3093 -22.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8070 -20.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7514 -18.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7884 -18.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7933 -22.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5781 -20.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0250 -20.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0181 -21.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5956 -18.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2374 -18.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8520 -17.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6593 -17.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9155 -16.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3646 -16.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7228 -16.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7864 -15.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0427 -14.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1063 -13.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9136 -13.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1699 -13.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8883 -6.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7087 -6.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5514 -7.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8788 -7.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2335 -12.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7441 -7.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0408 -11.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3425 -7.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2970 -11.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8003 -8.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9537 -7.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5534 -10.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5128 -10.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0813 -11.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7392 -7.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3023 -6.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5676 -22.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 58 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 19 2 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 3 21 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 4 23 2 0 0 0 0 41 5 1 6 0 0 0 50 6 1 6 0 0 0 7 57 2 0 0 0 0 8 60 2 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 63 10 1 1 0 0 0 64 11 1 1 0 0 0 12 68 1 0 0 0 0 13 67 2 0 0 0 0 14 69 1 0 0 0 0 17 74 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 62 1 0 0 0 0 25 67 1 0 0 0 0 66 26 1 6 0 0 0 26 70 1 0 0 0 0 26 72 1 0 0 0 0 27 72 2 0 0 0 0 27 73 1 0 0 0 0 28 70 2 0 0 0 0 28 78 1 0 0 0 0 29 77 1 0 0 0 0 29 78 2 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 40 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 32 45 1 1 0 0 0 33 34 1 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 37 1 0 0 0 0 35 44 1 0 0 0 0 35 48 1 1 0 0 0 36 42 1 0 0 0 0 36 46 1 0 0 0 0 37 43 1 0 0 0 0 37 47 1 0 0 0 0 37 79 1 1 0 0 0 38 39 1 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 44 49 1 0 0 0 0 46 51 1 0 0 0 0 46 52 1 0 0 0 0 47 50 1 0 0 0 0 49 50 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 65 68 1 6 0 0 0 67 69 1 0 0 0 0 69 71 1 0 0 0 0 70 73 1 0 0 0 0 71 74 1 0 0 0 0 71 75 1 0 0 0 0 71 76 1 0 0 0 0 73 77 2 0 0 0 0 M END > HMDB02159 > 3a,7a-Dihydroxy-5b-cholestanoyl-CoA > SMP00035 $$$$ 17-Hydroxyprogesterone.mol ChemDraw06070515522D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.8185 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -1.9502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 -1.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 1.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 0.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 1.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -1.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 0.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -1.1252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 2 0 14 16 1 0 13 17 1 0 10 17 1 0 17 18 1 1 17 19 1 0 19 20 1 0 20 21 1 0 9 21 1 0 21 22 1 0 1 22 1 0 6 22 1 0 22 23 1 1 13 24 1 6 21 25 1 6 9 26 1 1 10 27 1 6 M END > HMDB00374 > 17-Hydroxyprogesterone > SMP00068; SMP00130; SMP00371; SMP00372; SMP00373 $$$$ ACD/Labs12080810382D 15 16 0 0 0 0 0 0 0 0 1 V2000 28.1530 -12.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3971 -11.3285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6917 -12.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0771 -14.3948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3334 -12.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4385 -13.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1407 -12.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8676 -13.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2965 -14.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0771 -13.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2965 -13.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5586 -13.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 -12.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8676 -14.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 -14.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 M END > HMDB04096 > 5-Methoxyindoleacetate > SMP00063 $$$$ ACD/Labs11240816242D 64 66 0 0 1 0 0 0 0 0 1 V2000 26.1484 -9.3119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8712 -8.9806 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.4456 -10.0033 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.8669 -9.8565 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.3544 -11.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3181 -9.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2605 -11.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7772 -10.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2590 -8.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4243 -8.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1138 -9.5196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4833 -9.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6201 -10.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9293 -10.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9618 -9.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8794 -11.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2038 -9.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5300 -10.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3780 -9.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4077 -10.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2208 -8.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9864 -10.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3131 -12.4969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3131 -13.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8179 -12.3357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1034 -13.5733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8179 -14.8108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2160 -10.2364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0587 -9.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5716 -10.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0855 -11.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3559 -10.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5693 -11.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0241 -10.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5324 -12.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7945 -13.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5324 -13.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0414 -10.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8179 -13.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7945 -10.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2883 -9.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1034 -12.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7045 -10.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3783 -9.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4628 -9.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 -8.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5871 -9.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1657 -9.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2554 -8.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4126 -8.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0085 -8.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7443 -9.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6768 -8.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8842 -9.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9912 -9.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4299 -8.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6373 -10.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3229 -9.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0981 -8.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3056 -9.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5698 -9.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7270 -9.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9015 -9.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4801 -9.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 13 41 1 0 0 0 0 40 16 1 6 0 0 0 19 45 2 0 0 0 0 20 58 2 0 0 0 0 21 60 2 0 0 0 0 22 63 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 42 1 0 0 0 0 26 39 1 0 0 0 0 26 42 2 0 0 0 0 27 39 1 0 0 0 0 28 45 1 0 0 0 0 28 54 1 0 0 0 0 29 60 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 43 1 0 0 0 0 38 44 1 0 0 0 0 40 45 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 56 59 1 0 0 0 0 57 60 1 0 0 0 0 58 61 1 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 M END > HMDB03935 > 3-Oxotetradecanoyl-CoA > SMP00054 $$$$ ACD/Labs01190910372D 9 8 0 0 1 0 0 0 0 0 1 V2000 22.4723 -14.0901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.6158 -12.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9013 -10.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4723 -11.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1869 -12.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1869 -12.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4723 -13.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9013 -11.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7578 -14.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 6 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > HMDB00696 > L-Methionine > SMP00019; SMP00033; SMP00123; SMP00177; SMP00221; SMP00222; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00340; SMP00341 $$$$ ACD/Labs01050911422D 31 30 0 0 1 0 0 0 0 0 1 V2000 34.5424 -21.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4541 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3657 -21.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6308 -22.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2773 -22.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6048 -23.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7191 -21.6826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.0908 -20.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3475 -22.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8075 -21.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8958 -21.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9842 -21.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0726 -21.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4016 -23.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8485 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0003 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1521 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3039 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4557 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6075 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7593 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9111 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0629 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2147 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3665 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5183 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6701 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8219 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9737 -22.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1255 -21.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1255 -20.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 2 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 5 1 0 0 0 0 30 31 2 0 0 0 0 M END > HMDB11503 > LysoPE(16:0/0:0) > SMP00025 $$$$ Dimethylglycine.mol ChemDraw06100516062D 7 6 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 2 6 1 0 2 7 1 0 M END > HMDB00092 > Dimethylglycine > SMP00004; SMP00033; SMP00123; SMP00179; SMP00242 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 876 23 25 0 0 0 999 V2000 -1.9310 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9310 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2724 0.5241 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5897 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2690 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5897 -1.0035 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6103 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2379 0.1379 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5897 1.2655 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6034 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2379 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0.0379 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8897 -0.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0.6897 0.1517 0.0000 N 0 0 0 0 0 0 0 0 0 1.4379 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 1.8138 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 1.8241 -0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 2.5759 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 2.5724 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 2.9483 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 3.7000 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 4.0724 -0.4862 0.0000 O 0 0 0 0 0 0 0 0 0 4.0724 0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 19 2 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 19 20 1 0 0 0 M END > HMDB01412 > 7,8-Dihydropteroic acid > SMP00005 $$$$ ACD/Labs0622071153 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 9 8 0 0 1 M V30 BEGIN ATOM M V30 1 O 26.0217 -17.7046 0 0 M V30 2 O 20.2626 -17.0396 0 0 M V30 3 O 24.8697 -15.7095 0 0 M V30 4 O 21.4144 -19.0345 0 0 M V30 5 N 23.718 -19.0345 0 0 M V30 6 C 23.718 -17.7046 0 0 M V30 7 C 22.5662 -17.0396 0 0 M V30 8 C 24.8697 -17.0396 0 0 M V30 9 C 21.4144 -17.7046 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 8 M V30 2 1 2 9 M V30 3 2 3 8 M V30 4 2 4 9 M V30 5 1 6 5 CFG=3 M V30 6 1 6 7 M V30 7 1 6 8 M V30 8 1 7 9 M V30 END BOND M V30 END CTAB M END > HMDB06483 > D-Aspartic acid > SMP00067; SMP00192 $$$$ Untitled Document-4 ChemDraw05280710512D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.7875 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1566 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -0.9920 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1966 -0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 2 8 1 0 5 9 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 10 2 0 9 11 1 0 10 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 M CHG 1 11 1 M END > HMDB00235 > Thiamine > SMP00076 $$$$ ACD/Labs11260812412D 1 0 0 0 0 0 0 0 0 0 2 V2000 9.2625 -14.1708 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 -1 M END > HMDB00492 > Chlorine > SMP00078; SMP00080; SMP00081; SMP00088; SMP00090; SMP00091; SMP00097; SMP00100; SMP00103; SMP00105; SMP00108; SMP00110; SMP00115; SMP00118; SMP00121; SMP00122; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246 $$$$ ACD/Labs03190816292D 25 24 0 0 1 0 0 0 0 0 1 V2000 11.3974 -29.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5491 -28.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6969 -29.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8447 -28.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9926 -29.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1404 -28.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2882 -29.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4360 -28.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5838 -29.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7316 -28.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8794 -29.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0273 -28.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1751 -29.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3229 -28.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4707 -29.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6185 -28.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7663 -29.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 -28.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4707 -30.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6185 -27.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9141 -28.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 -29.0601 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 -30.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2098 -28.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 -27.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 0 0 0 0 15 19 1 6 0 0 0 16 20 1 1 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 M END > HMDB01383 > Sphinganine 1-phosphate > SMP00034 $$$$ ACD/Labs09090815372D 51 50 0 0 1 0 0 0 0 0 1 V2000 32.2624 -18.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1741 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0857 -18.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3508 -18.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9973 -18.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3248 -19.9577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4391 -18.0726 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 33.8108 -16.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0675 -19.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5275 -17.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6158 -18.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7042 -17.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7926 -18.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1216 -20.0056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.8208 -17.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6333 -16.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.7175 -16.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5685 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7203 -18.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8721 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0239 -18.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1757 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3275 -18.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4793 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6311 -18.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7829 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9347 -18.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0865 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2383 -18.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3901 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5419 -18.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6937 -18.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8455 -18.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8455 -16.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8960 -19.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0478 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1996 -19.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3514 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5032 -19.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6550 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8068 -19.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9586 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1104 -19.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2622 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4140 -19.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5658 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7176 -19.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8694 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0212 -19.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1730 -20.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1730 -21.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 2 14 1 1 0 0 0 13 15 1 0 0 0 0 12 16 1 6 0 0 0 12 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 5 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 6 1 0 0 0 0 50 51 2 0 0 0 0 M END > HMDB10570 > PG(16:0/16:0) > SMP00025 $$$$ ACD/Labs03180813512D 23 24 0 0 1 0 0 0 0 0 1 V2000 14.0675 -19.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3711 -21.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0675 -21.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5229 -21.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9157 -21.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9157 -23.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6747 -23.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8265 -23.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0675 -23.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5229 -23.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8265 -21.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2193 -23.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9157 -19.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3711 -19.8091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7638 -21.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7638 -23.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6747 -25.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9784 -23.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0675 -25.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9784 -21.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6747 -21.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2193 -21.8041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3711 -23.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 3 1 1 1 0 0 0 4 2 1 1 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 6 0 0 0 5 6 1 0 0 0 0 6 16 1 1 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 1 0 0 0 8 11 1 0 0 0 0 8 18 1 1 0 0 0 9 19 1 6 0 0 0 9 12 1 0 0 0 0 10 23 1 6 0 0 0 11 21 1 0 0 0 0 11 20 1 6 0 0 0 12 22 1 0 0 0 0 12 23 1 6 0 0 0 M END > HMDB00163 > D-Maltose > SMP00058 $$$$ R-Methylmalonyl-CoA.mol ChemDraw08020614232D 55 57 0 0 0 0 0 0 0 0999 V2000 5.5816 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 0.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 -1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 0.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -0.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 -0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 0.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0105 1.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -1.1121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -1.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 0.1253 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -0.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 0.5378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8486 1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 2.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -2.6812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -2.4331 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -1.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 -3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 -3.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 -2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 3 7 1 0 6 8 1 1 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 17 1 0 12 17 1 0 16 18 1 0 7 11 1 0 21 22 2 0 21 23 1 0 25 26 2 0 25 27 1 0 29 30 1 0 30 31 1 0 28 29 1 0 30 32 1 0 30 33 1 0 31 34 1 1 35 36 1 0 35 37 2 0 38 39 1 0 40 41 1 0 40 42 2 0 43 44 1 0 46 47 2 0 45 46 1 0 44 45 1 0 41 43 1 0 39 40 1 0 36 38 1 0 31 35 1 0 25 28 1 0 24 25 1 0 21 24 1 0 20 21 1 0 19 20 1 0 4 19 1 0 5 2 1 1 48 49 1 0 48 50 1 0 48 51 2 0 2 48 1 0 1 46 1 0 1 52 1 0 1 53 1 6 52 54 1 0 52 55 2 0 M END > HMDB02310 > S-Methylmalonyl-CoA > SMP00016 $$$$ ACD/Labs02190910492D 18 17 0 0 0 0 0 0 0 0 1 V2000 20.0456 -6.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1920 -7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8992 -7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0456 -5.4238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.3384 -6.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7529 -6.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5522 -7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7529 -5.4238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.6985 -6.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8449 -7.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8449 -8.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1261 -6.7725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6065 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4601 -5.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3138 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6065 -3.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1674 -5.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3138 -3.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > HMDB06867 > S-(3-Methylbutanoyl)-dihydrolipoamide-E > SMP00032 $$$$ ACD/Labs01190908552D 24 23 0 0 0 0 0 0 0 0 1 V2000 25.8847 -12.5226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1701 -14.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4571 -17.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1716 -15.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8847 -13.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1701 -13.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5991 -13.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4557 -13.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0267 -10.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7412 -9.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3136 -13.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7412 -13.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0267 -10.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0281 -14.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7412 -8.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0281 -13.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7426 -14.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0267 -13.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0267 -12.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3122 -11.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3122 -12.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7426 -15.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4557 -8.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4571 -16.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 18 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 M END > HMDB02311 > 8,9-DiHETrE > SMP00075 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 229 7 6 0 0 0 999 V2000 0.1000 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0.8172 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6172 0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 1.5379 -0.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0.8172 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3310 -0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3276 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 6 7 2 0 0 0 M END > HMDB01259 > Succinic acid semialdehyde > SMP00072; SMP00136 $$$$ ISISHOST03240423112D 1 1.00000 0.00000 4336 34 37 0 1 0 999 V2000 -0.2379 -0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0.3621 -0.2448 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8724 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2379 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0.3759 0.4586 0.0000 C 0 0 1 0 0 0 0 0 0 1.6241 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0.4172 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4897 -0.6276 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8759 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8621 -1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 0.8276 0.0000 C 0 0 2 0 0 0 0 0 0 -0.2448 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0.3276 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6310 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5000 -1.3241 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1172 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5448 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0.9966 1.5793 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1103 -1.7207 0.0000 C 0 0 3 0 0 0 0 0 0 -2.7276 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.6448 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0.3483 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7379 -1.3586 0.0000 C 0 0 2 0 0 0 0 0 0 -2.6517 -2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8138 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 2.2966 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3862 -1.7379 0.0000 O 0 0 0 0 0 0 0 0 0 2.9448 1.9621 0.0000 C 0 0 0 0 0 0 0 0 0 3.5966 1.5897 0.0000 C 0 0 3 0 0 0 0 0 0 4.2448 1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 3.6000 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 1.7483 0.8276 0.0000 H 0 0 0 0 0 0 0 0 0 -1.4552 -1.9655 0.0000 H 0 0 0 0 0 0 0 0 0 0.9931 2.5207 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 7 1 6 0 0 3 8 1 0 0 0 3 9 1 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 5 13 1 1 0 0 6 14 1 0 0 0 8 15 1 0 0 0 8 16 1 0 0 0 8 17 1 1 0 0 11 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 18 21 1 0 0 0 18 22 1 6 0 0 19 23 1 0 0 0 19 24 1 0 0 0 19 25 1 0 0 0 21 26 1 0 0 0 23 27 1 1 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 9 12 1 0 0 0 10 15 1 0 0 0 11 14 1 0 0 0 20 23 1 0 0 0 11 32 1 6 0 0 15 33 1 6 0 0 18 34 1 1 0 0 M END > HMDB06839 > 24,25-Dihydrolanosterol > SMP00023 $$$$ Propionylglycine.mol ChemDraw06080510232D 15 14 0 0 0 0 0 0 0 0999 V2000 -0.4125 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.0164 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4125 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.7309 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 5 6 1 0 0 0 6 9 2 0 0 0 2 5 1 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 4 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 3 13 1 0 0 0 M END > HMDB00824 > Propionylcarnitine > SMP00030 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 82 3 2 0 0 0 999 V2000 0.0000 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6483 -0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0.6483 -0.1241 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 M END > HMDB00990 > Acetaldehyde > SMP00060; SMP00196 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 127 14 13 0 0 0 999 V2000 0.1241 -0.3862 0.0000 P 0 0 3 0 0 0 0 0 0 0.8724 -0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0.1138 0.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0.1103 -1.2034 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6276 -0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 1.6207 -0.3828 0.0000 P 0 0 3 0 0 0 0 0 0 -0.5241 0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 1.6172 0.3655 0.0000 O 0 0 0 0 0 0 0 0 0 1.6103 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 2.3690 -0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1724 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8207 0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4724 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8207 1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 M END > HMDB01347 > Isopentenyl pyrophosphate > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ Dipalmitoylphosphatidylcholine.mol ChemDraw06100516062D 50 49 0 0 0 0 0 0 0 0999 V2000 -3.4618 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -5.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -4.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -4.7586 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -3.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -3.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -2.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -6.9020 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2868 -5.5836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -2.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -7.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 -4.7586 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 1 26 1 0 4 27 2 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 29 45 2 0 28 29 1 0 7 28 1 6 10 46 2 0 26 47 1 0 26 48 1 0 26 49 1 0 4 50 1 0 M CHG 2 26 1 50 -1 M END > HMDB00564 > PC(16:0/16:0) > SMP00025 $$$$ ACD/Labs01200910142D 44 48 0 0 1 0 0 0 0 0 2 V2000 25.6118 -20.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1628 -21.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8045 -21.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0992 -22.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9175 -30.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6086 -31.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1322 -27.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0307 -23.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9065 -22.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3465 -31.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6320 -31.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3465 -30.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3857 -28.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5838 -22.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1699 -28.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4136 -21.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1684 -29.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1288 -21.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3834 -29.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7410 -22.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4575 -22.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6320 -32.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9175 -31.4607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6320 -30.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1271 -31.7121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1271 -30.3844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5483 -21.8408 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 22.8382 -28.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6606 -21.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8351 -29.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2165 -20.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2167 -25.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1190 -24.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2648 -22.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2012 -23.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6466 -26.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3433 -25.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8996 -28.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4041 -22.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6852 -26.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2843 -24.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1780 -25.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4316 -26.0830 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.7312 -24.6858 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 27 2 0 0 0 0 4 9 2 0 0 0 0 4 27 1 0 0 0 0 5 23 2 0 0 0 0 5 24 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 13 7 1 6 0 0 0 7 40 1 0 0 0 0 14 8 1 6 0 0 0 8 41 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 1 0 0 0 16 18 1 0 0 0 0 16 29 1 1 0 0 0 17 19 1 0 0 0 0 17 30 1 1 0 0 0 18 20 1 0 0 0 0 18 31 1 1 0 0 0 19 26 1 6 0 0 0 19 38 1 0 0 0 0 20 27 1 6 0 0 0 20 39 1 0 0 0 0 21 34 1 0 0 0 0 21 35 2 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 36 43 2 0 0 0 0 37 44 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 M CHG 1 27 1 M END > HMDB01179 > Nicotinic acid adenine dinucleotide > SMP00048 $$$$ cis-Aconitic acid.mol ChemDraw06090516162D 12 11 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 1 7 2 0 1 8 1 0 4 9 2 0 4 10 1 0 6 11 2 0 6 12 1 0 M END > HMDB00072 > cis-Aconitic acid > SMP00057 $$$$ ACD/Labs0703071044 21 21 0 0 0 0 0 0 0 0 1 V2000 26.7660 -13.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1009 -14.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7708 -14.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1009 -12.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1057 -13.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7708 -12.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9179 -12.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9179 -13.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 -10.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1057 -10.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1009 -9.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 -8.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1009 -7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0961 -8.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7612 -9.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0913 -9.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7564 -10.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0913 -12.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0865 -10.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7516 -12.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0817 -12.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 M END > HMDB06217 > 9-cis-Retinol > SMP00074 $$$$ Marvin 06070613472D 12 12 0 0 1 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 6 8 1 6 0 0 0 2 9 1 1 0 0 0 3 10 1 1 0 0 0 1 11 1 1 0 0 0 4 12 1 6 0 0 0 M END > HMDB00211 > Myoinositol > SMP00011; SMP00043 $$$$ Marvin 09110814512D 32 35 0 0 1 0 999 V2000 -3.4228 -0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 -1.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7235 -1.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0086 -2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 -1.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 -0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 -0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -0.8144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0086 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 0.3900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5789 -0.4181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2058 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 0.6464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5789 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -1.2495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 1.0505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -2.4322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -2.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6348 1.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 1.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 1.4934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5086 1.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 -2.0653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4228 -2.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 12 1 0 0 0 0 16 12 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 1 0 0 0 7 13 1 0 0 0 0 14 13 1 0 0 0 0 13 19 1 6 0 0 0 10 8 1 0 0 0 0 9 8 1 0 0 0 0 7 8 2 0 0 0 0 6 7 1 0 0 0 0 4 9 1 0 0 0 0 9 18 1 1 0 0 0 1 9 1 0 0 0 0 15 16 1 0 0 0 0 29 16 1 0 0 0 0 16 20 1 6 0 0 0 10 11 1 0 0 0 0 15 14 1 0 0 0 0 5 6 1 0 0 0 0 31 4 1 0 0 0 0 5 4 1 0 0 0 0 2 1 1 0 0 0 0 3 31 1 0 0 0 0 3 2 1 0 0 0 0 4 21 1 6 0 0 0 3 22 1 1 0 0 0 28 23 1 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 26 25 1 0 0 0 0 27 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 31 32 1 6 0 0 0 M END > HMDB01217 > 4a-Methylzymosterol > SMP00023 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4504 42 42 0 0 0 999 V2000 22.7215 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 23.4360 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 24.1505 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 23.4360 -10.0612 0.0000 C 0 0 0 0 0 0 0 0 0 22.0071 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 19.8637 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 20.5781 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 21.2926 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 20.5781 -10.0612 0.0000 C 0 0 0 0 0 0 0 0 0 19.1492 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 17.0090 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 17.7235 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 18.4380 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 17.7235 -10.0612 0.0000 C 0 0 0 0 0 0 0 0 0 16.2946 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 10.5788 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 11.2933 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 9.8643 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 12.0077 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 12.7222 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 12.0077 -10.0612 0.0000 C 0 0 0 0 0 0 0 0 0 13.4367 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 14.1512 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 14.8656 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 15.5801 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 14.8656 -10.0612 0.0000 C 0 0 0 0 0 0 0 0 0 24.8650 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 25.5794 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 26.2939 -9.2362 0.0000 C 0 0 0 0 0 0 0 0 0 27.0084 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 26.2939 -10.0612 0.0000 C 0 0 0 0 0 0 0 0 0 9.1513 -9.2444 0.0000 C 0 0 0 0 0 0 0 0 0 9.8643 -7.9969 0.0000 C 0 0 0 0 0 0 0 0 0 8.4348 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 9.1513 -10.0678 0.0000 O 0 0 0 0 0 0 0 0 0 9.1513 -7.5906 0.0000 C 0 0 0 0 0 0 0 0 0 8.4348 -7.9969 0.0000 C 0 0 0 0 0 0 0 0 0 7.7107 -9.2444 0.0000 O 0 0 0 0 0 0 0 0 0 9.1513 -6.7638 0.0000 C 0 0 0 0 0 0 0 0 0 6.9941 -8.8237 0.0000 C 0 0 0 0 0 0 0 0 0 9.8678 -6.3431 0.0000 O 0 0 0 0 0 0 0 0 0 8.4348 -6.3362 0.0000 O 0 0 0 0 0 0 0 0 0 22 23 1 0 0 0 12 13 1 0 0 0 23 24 2 0 0 0 2 4 1 0 0 0 24 25 1 0 0 0 12 14 1 0 0 0 24 26 1 0 0 0 25 15 1 0 0 0 13 10 1 0 0 0 8 5 1 0 0 0 7 8 1 0 0 0 3 27 1 0 0 0 11 15 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 7 9 1 0 0 0 29 30 1 0 0 0 16 17 1 0 0 0 29 31 1 0 0 0 1 5 1 0 0 0 16 18 1 0 0 0 6 10 1 0 0 0 17 19 2 0 0 0 2 3 1 0 0 0 19 20 1 0 0 0 1 2 2 0 0 0 19 21 1 0 0 0 11 12 2 0 0 0 20 22 1 0 0 0 6 7 2 0 0 0 18 32 2 0 0 0 18 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 33 36 2 0 0 0 34 37 2 0 0 0 34 38 1 0 0 0 36 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 39 42 2 0 0 0 36 37 1 0 0 0 M END > HMDB00977 > 3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid > SMP00065 $$$$ ACD/Labs01190912112D 26 25 0 0 0 0 0 0 0 0 1 V2000 14.4352 -5.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5871 -7.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4088 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2568 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5605 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1052 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7123 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9533 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8641 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8015 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0159 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6497 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1678 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4979 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3194 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3460 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4713 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1944 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6232 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0424 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.7749 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8907 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9267 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7389 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0786 -5.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5871 -6.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > HMDB02003 > Tetracosanoic acid > SMP00052 $$$$ ACD/Labs11170811562D 12 12 0 0 1 0 0 0 0 0 1 V2000 18.0273 -11.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1834 -12.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3160 -15.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9035 -14.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0574 -12.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2135 -13.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8779 -12.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7285 -14.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9835 -15.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6486 -15.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3629 -12.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3160 -16.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 7 5 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 M END > HMDB00001 > 1-Methylhistidine > SMP00044 $$$$ 14 13 0 0 1 0 0 0 0 0999 V2000 19.1800 -16.5900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3000 -15.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9900 -15.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1800 -17.9900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4900 -16.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8000 -16.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9900 -14.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7500 -15.8900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.9400 -16.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1300 -15.8900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3200 -16.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1300 -14.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5100 -15.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 -17.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 6 0 0 11 13 1 0 0 0 11 14 2 0 0 0 M END > HMDB00099 > L-Cystathionine > SMP00004; SMP00033; SMP00177 $$$$ ACD/Labs11200815282D 61 61 0 0 1 0 0 0 0 0 1 V2000 30.3501 -8.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29.6357 -11.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2067 -11.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6357 -8.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2570 -9.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2067 -9.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0647 -12.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7296 -13.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0647 -7.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 -8.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7453 -7.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0632 -13.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7777 -12.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6357 -9.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3501 -9.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9212 -9.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3501 -10.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9212 -10.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0647 -11.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2067 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4922 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4922 -13.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9183 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6329 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2039 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3474 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4894 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0618 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7763 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7749 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4908 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0604 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2053 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9198 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3459 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6342 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2067 -13.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3488 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0632 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6315 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9170 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2024 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6357 -16.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9212 -15.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6357 -16.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9212 -14.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2067 -14.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3501 -17.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4880 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3501 -18.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0647 -18.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0647 -19.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7735 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7791 -19.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0591 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7791 -20.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4936 -21.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3445 -12.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4936 -21.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6300 -12.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2081 -22.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 1 11 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 18 3 1 1 0 0 0 3 20 1 0 0 0 0 14 4 1 1 0 0 0 15 5 1 1 0 0 0 16 6 1 6 0 0 0 7 19 1 0 0 0 0 22 8 1 1 0 0 0 12 39 2 0 0 0 0 21 13 1 1 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 37 47 2 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 49 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 45 48 1 0 0 0 0 46 47 1 0 0 0 0 48 50 1 0 0 0 0 49 53 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 55 58 1 0 0 0 0 56 57 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 M END > HMDB00024 > 3-O-Sulfogalactosylceramide (d18:1/24:0) > SMP00034; SMP00347 $$$$ ISISHOST03240423102D 1 1.00000 0.00000 3687 19 19 0 1 0 999 V2000 0.0862 -0.6241 0.0000 C 0 0 1 0 0 0 0 0 0 0.0862 0.1276 0.0000 C 0 0 3 0 0 0 0 0 0 -0.5690 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0.9655 -1.0138 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5690 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0.7345 0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2207 -0.6241 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5690 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 1.6138 -0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2207 0.1276 0.0000 C 0 0 1 0 0 0 0 0 0 0.7345 1.2552 0.0000 P 0 0 3 0 0 0 0 0 0 -1.8621 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.2621 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 1.6103 0.1103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8621 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0.7345 2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 1.4862 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0138 1.2552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4345 0.0172 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 1 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 6 0 0 9 13 1 0 0 0 9 14 2 0 0 0 10 15 1 1 0 0 11 16 1 0 0 0 11 17 1 0 0 0 11 18 2 0 0 0 15 19 1 0 0 0 7 10 1 0 0 0 M END > HMDB01367 > N-Acetyl-glucosamine 1-phosphate > SMP00045 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 35 28 30 0 1 0 999 V2000 1.5966 0.5448 0.0000 N 0 0 3 0 0 0 0 0 0 2.2241 0.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0.8310 0.2966 0.0000 C 0 0 2 0 0 0 0 0 0 1.8793 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 2.9586 0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 2.3069 -0.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0.1586 0.8034 0.0000 O 0 0 0 0 0 0 0 0 0 0.5759 -0.4448 0.0000 C 0 0 1 0 0 0 0 0 0 2.7379 1.3690 0.0000 N 0 0 0 0 0 0 0 0 0 3.7000 0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 3.0897 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4966 0.3310 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2414 -0.4448 0.0000 C 0 0 1 0 0 0 0 0 0 1.0552 -1.1172 0.0000 O 0 0 0 0 0 0 0 0 0 3.7966 -0.5655 0.0000 N 0 0 0 0 0 0 0 0 0 4.3586 0.8069 0.0000 O 0 0 0 0 0 0 0 0 0 3.1793 -1.9035 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2828 0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5069 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8966 0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7207 0.0379 0.0000 P 0 0 3 0 0 0 0 0 0 -3.5448 0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7241 -0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7241 0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3690 0.0414 0.0000 P 0 0 3 0 0 0 0 0 0 -4.3759 -0.7862 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1966 0.0414 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3759 0.8655 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 1 0 0 0 10 16 2 0 0 0 11 17 1 0 0 0 12 18 1 1 0 0 13 19 1 6 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB01201 > Guanosine diphosphate > SMP00050; SMP00057; SMP00128; SMP00309; SMP00310; SMP00311; SMP00312; SMP00320; SMP00321; SMP00322; SMP00333; SMP00335; SMP00338; SMP00343; SMP00354; SMP00391 $$$$ ACD/Labs01280913522D 12 11 0 0 0 0 0 0 0 0 1 V2000 19.9886 -14.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3236 -15.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3186 -14.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9936 -15.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3186 -12.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9886 -12.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9836 -13.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3286 -16.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9986 -16.6365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9936 -17.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3236 -10.8774 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23.3136 -13.1810 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > HMDB00985 > Dihydrolipoamide > SMP00032; SMP00192 $$$$ Untitled Document-5 ChemDraw05310711122D 29 30 0 0 0 0 0 0 0 0999 V2000 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 4 13 1 1 11 13 1 1 9 14 1 1 7 15 1 1 2 16 1 1 1 17 1 6 3 18 1 6 5 19 1 6 8 20 1 6 10 21 1 6 19 22 1 0 16 23 1 0 23 24 1 0 23 25 2 0 15 26 1 0 21 27 1 0 27 28 1 0 27 29 2 0 M END > HMDB03556 > Chitobiose > SMP00045 $$$$ ACD/Labs12080809532D 13 13 0 0 0 0 0 0 0 0 1 V2000 27.5218 -11.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2364 -8.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9508 -12.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3797 -9.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9508 -9.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8073 -11.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6653 -8.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2364 -11.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9508 -11.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9508 -10.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2364 -10.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6653 -11.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6653 -10.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 12 13 2 0 0 0 0 M END > HMDB04061 > 3-Methoxy-4-hydroxyphenylglycolaldehyde > SMP00006 $$$$ ACD/Labs0622071018 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 8 7 0 0 1 M V30 BEGIN ATOM M V30 1 O 23.5341 -18.0854 0 0 M V30 2 O 22.3823 -16.0904 0 0 M V30 3 O 23.5341 -14.0955 0 0 M V30 4 N 25.8377 -15.4254 0 0 M V30 5 C 24.6861 -16.0904 0 0 M V30 6 C 24.6861 -17.4204 0 0 M V30 7 C 25.8377 -18.0854 0 0 M V30 8 C 23.5341 -15.4254 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 1 6 M V30 2 1 2 8 M V30 3 2 3 8 M V30 4 1 5 4 CFG=1 M V30 5 1 5 6 M V30 6 1 5 8 M V30 7 1 6 7 M V30 END BOND M V30 END CTAB M END > HMDB06454 > L-2-Amino-3-oxobutanoic acid > SMP00004 $$$$ ISISHOST03240423102D 1 1.00000 0.00000 3753 23 24 0 0 0 999 V2000 4.5397 -11.0738 0.0000 C 0 0 0 0 0 0 0 0 0 5.2642 -11.4906 0.0000 N 0 0 3 0 0 0 0 0 0 4.5397 -10.2444 0.0000 C 0 0 0 0 0 0 0 0 0 3.8185 -11.4941 0.0000 N 0 0 0 0 0 0 0 0 0 5.9674 -11.0669 0.0000 C 0 0 0 0 0 0 0 0 0 5.2608 -12.3133 0.0000 C 0 0 0 0 0 0 0 0 0 5.2573 -9.8249 0.0000 N 0 0 0 0 0 0 0 0 0 3.8185 -9.8352 0.0000 C 0 0 0 0 0 0 0 0 0 3.1043 -11.0738 0.0000 C 0 0 0 0 0 0 0 0 0 5.9819 -10.2375 0.0000 C 0 0 0 0 0 0 0 0 0 6.6954 -11.4872 0.0000 C 0 0 0 0 0 0 0 0 0 5.9750 -12.7224 0.0000 C 0 0 3 0 0 0 0 0 0 3.1043 -10.2444 0.0000 N 0 0 0 0 0 0 0 0 0 3.8151 -9.0161 0.0000 O 0 0 0 0 0 0 0 0 0 2.3977 -11.4837 0.0000 O 0 0 0 0 0 0 0 0 0 6.6885 -9.8283 0.0000 C 0 0 0 0 0 0 0 0 0 5.9674 -13.5415 0.0000 C 0 0 3 0 0 0 0 0 0 6.6816 -12.3133 0.0000 O 0 0 0 0 0 0 0 0 0 6.6781 -13.9549 0.0000 C 0 0 3 0 0 0 0 0 0 5.2608 -13.9549 0.0000 O 0 0 0 0 0 0 0 0 0 6.6781 -14.7775 0.0000 C 0 0 0 0 0 0 0 0 0 7.3924 -13.5449 0.0000 O 0 0 0 0 0 0 0 0 0 7.3889 -15.1866 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 5 11 1 0 0 0 6 12 1 0 0 0 8 13 1 0 0 0 8 14 2 0 0 0 9 15 2 0 0 0 10 16 1 0 0 0 12 17 1 0 0 0 12 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 23 1 0 0 0 7 10 1 0 0 0 9 13 1 0 0 0 M END > HMDB03826 > 6,7-Dimethyl-8-(1-D-ribityl)lumazine > SMP00070 $$$$ ISISHOST03240423082D 1 1.00000 0.00000 3000 41 41 0 1 0 999 V2000 0.1828 0.1172 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4000 -0.2276 0.0000 C 0 0 1 0 0 0 0 0 0 0.1828 -0.5655 0.0000 C 0 0 2 0 0 0 0 0 0 0.1828 0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9862 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0.7690 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0.1862 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.7655 1.1310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5690 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 1.3552 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 1.4379 1.1345 0.0000 P 0 0 3 0 0 0 0 0 0 -2.1552 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5690 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 1.9379 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 2.1138 1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 1.4379 1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 1.4379 0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7379 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 2.5241 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 2.7897 1.1345 0.0000 P 0 0 3 0 0 0 0 0 0 -3.3241 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 3.1069 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 2.5241 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 3.4621 1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 2.7897 1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 2.7897 0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9069 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 3.6931 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4931 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9069 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 4.2759 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0759 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 4.8621 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6621 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 5.4448 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 4.8621 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2448 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 -6.8310 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2448 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0.7621 0.4586 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9862 0.1138 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 1 0 0 3 6 1 1 0 0 3 7 1 6 0 0 4 8 1 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 9 13 1 0 0 0 10 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 2 0 0 0 12 18 1 0 0 0 14 19 2 0 0 0 15 20 1 0 0 0 18 21 1 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 20 24 1 0 0 0 20 25 1 0 0 0 20 26 2 0 0 0 21 27 2 0 0 0 22 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 31 1 0 0 0 29 32 1 0 0 0 31 33 2 0 0 0 32 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 2 3 1 0 0 0 1 40 1 1 0 0 2 41 1 6 0 0 M END > HMDB01278 > Presqualene diphosphate > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ISISHOST03240423082D 1 1.00000 0.00000 2823 27 30 0 1 0 999 V2000 0.8793 -0.1724 0.0000 C 0 0 1 0 0 0 0 0 0 0.1621 -0.5759 0.0000 C 0 0 1 0 0 0 0 0 0 0.8897 0.6552 0.0000 C 0 0 1 0 0 0 0 0 0 1.6621 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5517 -0.1586 0.0000 C 0 0 1 0 0 0 0 0 0 0.1621 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 1.6793 0.9034 0.0000 C 0 0 2 0 0 0 0 0 0 0.1759 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 1.1000 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 2.1552 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2690 -0.5690 0.0000 C 0 0 2 0 0 0 0 0 0 -0.5448 0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5586 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 1.9448 1.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2724 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9862 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2793 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 2.7552 1.8448 0.0000 C 0 0 0 0 0 0 0 0 0 1.4034 2.3034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9862 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7034 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 3.3000 1.2241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7034 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4207 -1.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0.8724 -0.9931 0.0000 H 0 0 0 0 0 0 0 0 0 -0.0448 0.2207 0.0000 H 0 0 0 0 0 0 0 0 0 -0.5586 -0.9828 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 1 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 14 18 1 0 0 0 14 19 2 0 0 0 15 20 2 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 15 1 0 0 0 21 23 1 0 0 0 1 25 1 6 0 0 2 26 1 1 0 0 5 27 1 6 0 0 M END > HMDB00016 > Deoxycorticosterone > SMP00130; SMP00372; SMP00373 $$$$ HMDB03850.mol ChemDraw05160713492D 29 29 0 0 0 0 0 0 0 0999 V2000 -1.7318 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -1.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -2.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 -0.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 0.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -0.4102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -2.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 -2.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 -0.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -2.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 0.8257 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 0.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 1.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 2.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 2.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.0591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 3.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 3.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 3.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 3.7081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -2.8845 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -2.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -2.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -3.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 1 1 8 1 1 2 9 1 1 4 10 1 1 5 11 1 6 3 12 1 6 7 13 1 0 13 14 1 0 13 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 18 23 1 6 23 24 2 0 23 25 1 0 9 26 1 0 26 27 1 0 26 28 2 0 26 29 1 0 M END > HMDB03850 > 1-Phosphatidyl-1D-myo-inositol 3-phosphate > SMP00011 $$$$ ACD/Labs11070813412D 29 32 0 0 1 0 0 0 0 0 1 V2000 24.2284 -15.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7928 -15.8639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7382 -14.3255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6871 -17.8829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4740 -14.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9025 -11.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7848 -17.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9032 -16.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2407 -14.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9697 -13.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2372 -15.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3556 -14.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4838 -17.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7108 -12.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7725 -11.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6023 -16.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3013 -16.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8390 -15.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9575 -14.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1369 -12.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5924 -13.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4864 -11.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6565 -14.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5381 -15.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8933 -13.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7091 -12.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1829 -17.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4098 -12.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5499 -10.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24 5 1 1 0 0 0 25 6 1 1 0 0 0 7 16 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 16 1 0 0 0 0 14 25 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 17 27 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 28 1 1 0 0 0 21 23 1 0 0 0 0 22 29 2 0 0 0 0 23 24 1 0 0 0 0 16 4 1 1 0 0 0 18 3 1 1 0 0 0 23 2 1 6 0 0 0 19 1 1 6 0 0 0 M END > HMDB06757 > 11b,21-Dihydroxy-5b-pregnane-3,20-dione > SMP00130 $$$$ Glycerylphosphorylethanolamine.mol ChemDraw06100516052D 13 12 0 0 0 0 0 0 0 0999 V2000 0.2063 -0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -1.0717 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -1.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 4 1 0 1 3 1 0 5 6 2 0 5 7 1 0 5 8 1 0 1 5 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 1 9 1 0 M END > HMDB00114 > Glycerylphosphorylethanolamine > SMP00025 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 601 16 16 0 0 0 999 V2000 -0.1483 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8069 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1483 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0.5000 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4552 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8069 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8069 -1.1414 0.0000 N 0 0 0 0 0 0 0 0 0 1.1517 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4552 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1034 0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1586 1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 1.9000 0.0034 0.0000 P 0 0 3 0 0 0 0 0 0 -2.1069 -1.1310 0.0000 C 0 0 0 0 0 0 0 0 0 1.9000 0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 1.8966 -0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 2.6483 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 16 2 0 0 0 7 9 2 0 0 0 M END > HMDB01319 > Pyridoxine 5'-phosphate > SMP00017 $$$$ ACD/Labs03200816472D 13 12 0 0 0 0 0 0 0 0 1 V2000 22.5112 -25.7798 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.6630 -26.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8148 -25.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8148 -24.4498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9666 -26.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1184 -25.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2702 -26.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4221 -25.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3594 -26.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5112 -24.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6630 -25.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9666 -27.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2702 -27.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 2 0 0 0 0 M END > HMDB01511 > Phosphocreatine > SMP00020; SMP00207 $$$$ Glyoxylic acid.mol ChemDraw06100516052D 5 4 0 0 0 0 0 0 0 0999 V2000 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 2 0 1 5 1 0 M END > HMDB00119 > Glyoxylic acid > SMP00055; SMP00352 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 212 17 18 0 1 0 999 V2000 -0.3655 -0.1345 0.0000 C 0 0 2 0 0 0 0 0 0 0.4241 0.1172 0.0000 N 0 0 3 0 0 0 0 0 0 -1.0414 0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6103 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0207 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0.6103 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7069 -0.1172 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4483 -0.9000 0.0000 C 0 0 1 0 0 0 0 0 0 1.8138 -0.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0.8379 -1.2517 0.0000 O 0 0 0 0 0 0 0 0 0 1.4000 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4931 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7035 -1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 1.9931 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 1.5862 1.9621 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1034 -0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 2.7828 0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 2 0 0 0 7 12 1 1 0 0 8 13 1 6 0 0 9 14 1 0 0 0 11 15 1 0 0 0 12 16 1 0 0 0 14 17 2 0 0 0 7 8 1 0 0 0 11 14 1 0 0 0 M END > HMDB00273 > Thymidine > SMP00046; SMP00202 $$$$ ACD/Labs12080810132D 24 28 0 0 0 0 0 0 0 0 1 V2000 29.5349 -11.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9107 -15.3772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5479 -12.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8976 -13.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 -11.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7345 -14.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4472 -16.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9983 -10.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2509 -11.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1946 -14.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2576 -12.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1880 -14.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7095 -14.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7361 -11.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9951 -11.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4504 -15.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4372 -13.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0083 -12.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7228 -12.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7228 -14.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4372 -12.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0083 -13.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4003 -14.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0452 -12.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 M END > HMDB04068 > Melanin > SMP00006 $$$$ ACD/Labs01190910402D 9 9 0 0 1 0 0 0 0 0 1 V2000 25.7400 -12.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4544 -13.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8834 -12.6305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1690 -11.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1690 -12.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8834 -10.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5978 -11.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5978 -12.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4544 -12.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > HMDB00716 > L-Pipecolic acid > SMP00037; SMP00186 $$$$ ACD/Labs04290912102D 22 23 0 0 0 0 0 0 0 0 2 V2000 18.3271 -13.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7381 -12.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0029 -12.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0789 -12.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2937 -12.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3696 -13.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5845 -12.6175 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.0029 -10.8067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.7381 -10.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9562 -11.4716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 16.6263 -11.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9614 -10.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6263 -9.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9614 -8.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6315 -8.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9666 -6.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9666 -9.1679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6315 -10.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9666 -11.4716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7229 -11.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6568 -13.3965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2205 -13.8454 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 7 20 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 M CHG 2 10 1 22 -1 M END > HMDB02666 > Thiamine monophosphate > SMP00076 $$$$ ACD/Labs12030811172D 31 31 0 0 0 0 0 0 0 0 1 V2000 25.9023 -16.0198 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.7504 -18.0149 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 23.5986 -20.0098 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 25.9023 -14.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9023 -12.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3577 -12.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0541 -10.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9023 -17.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5723 -16.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2323 -16.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5986 -18.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4154 -19.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6614 -4.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0854 -16.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5986 -21.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2686 -20.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9286 -20.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3577 -8.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6614 -8.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8131 -6.7098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3577 -6.0448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9649 -8.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0541 -12.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2059 -12.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0541 -14.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2059 -10.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3577 -10.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5096 -8.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5096 -6.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8131 -8.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6614 -6.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 26 2 0 0 0 0 13 31 2 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 28 1 0 0 0 0 19 30 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 M END > HMDB06823 > 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine > SMP00005 $$$$ Marvin 07210812402D 23 24 0 0 1 0 999 V2000 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 1 0 0 0 13 17 1 1 0 0 0 12 18 1 6 0 0 0 11 19 1 6 0 0 0 5 20 1 6 0 0 0 4 21 1 6 0 0 0 3 22 1 1 0 0 0 1 23 1 0 0 0 0 M END> HMDB06792 > Epimelibiose > SMP00043 $$$$ 9 8 0 0 0 0 0 0 0 0999 V2000 21.5733 -16.2085 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 22.6983 -15.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5733 -17.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3721 -15.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9144 -17.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6983 -13.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8932 -16.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3721 -18.2806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8383 -18.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 2 0 0 0 3 8 1 0 0 0 3 9 2 0 0 0 M END > HMDB06833 > 2-Acetolactate > SMP00136 $$$$ ACD/Labs0802061441 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 4 3 0 0 0 M V30 BEGIN ATOM M V30 1 O 14.8153 -10.0597 0 0 M V30 2 C 14.8153 -11.3897 0 0 M V30 3 C 16.0718 -12.0535 0 0 M V30 4 C 13.701 -12.0251 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 2 2 1 M V30 2 1 3 2 M V30 3 1 4 2 M V30 END BOND M V30 END CTAB M END > HMDB01659 > Acetone > SMP00071 $$$$ ACD/Labs0103081713 61 63 0 0 1 0 0 0 0 0 2 V2000 35.1109 -23.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8459 -24.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4348 -25.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7697 -23.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1047 -25.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6936 -24.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4286 -23.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4401 -24.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3228 -26.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 -26.3872 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.1390 -25.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8609 -27.7101 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 28.6771 -26.2482 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 36.8521 -22.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5219 -22.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5172 -21.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8569 -21.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8521 -20.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5219 -20.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1870 -24.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2631 -23.7741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.8473 -21.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2167 -26.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 -23.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5861 -22.9880 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 27.7640 -25.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1750 -24.2531 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.3569 -21.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9345 -22.2644 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 25.3323 -22.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6334 -22.5409 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.9213 -24.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6202 -24.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3191 -24.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8968 -25.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3437 -23.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0901 -23.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0786 -22.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3322 -22.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8021 -21.3459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7906 -20.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5140 -19.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5025 -18.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2259 -16.9636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7675 -18.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2144 -16.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9379 -14.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9264 -13.8825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 25.6383 -11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6498 -12.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3848 -12.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3963 -13.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1312 -12.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1427 -13.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8777 -13.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8892 -14.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6241 -13.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6356 -14.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3706 -14.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3821 -14.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1171 -14.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 1 0 0 0 8 7 1 0 0 0 0 5 9 1 6 0 0 0 11 10 2 0 0 0 0 9 10 1 0 0 0 0 12 10 1 0 0 0 0 13 10 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 20 1 1 0 0 0 0 15 1 1 0 0 0 0 21 20 2 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 22 16 1 0 0 0 0 5 3 1 0 0 0 0 3 23 1 6 0 0 0 26 27 2 0 0 0 0 25 27 1 0 0 0 0 24 27 1 0 0 0 0 8 27 1 0 0 0 0 30 31 1 0 0 0 0 29 31 1 0 0 0 0 28 31 2 0 0 0 0 24 31 1 0 0 0 0 32 30 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 33 1 0 0 0 0 38 37 2 0 0 0 0 36 38 1 0 0 0 0 36 39 1 6 0 0 0 40 38 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 43 2 0 0 0 0 46 44 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 50 49 2 0 0 0 0 51 50 1 0 0 0 0 52 51 2 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 48 50 1 0 0 0 0 M CHG 4 12 -1 13 -1 25 -1 29 -1 M END > HMDB03712 > (2E)-Dodecenoyl-CoA > SMP00054 $$$$ ACD/Labs01290912182D 14 15 0 0 0 0 0 0 0 0 1 V2000 22.2412 -25.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4135 -30.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1099 -26.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6120 -27.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5653 -26.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5653 -28.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4135 -26.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2617 -28.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8303 -28.6715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8303 -26.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4135 -28.9255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2617 -26.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4135 -24.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1099 -28.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 8 11 1 0 0 0 0 M END > HMDB01847 > Caffeine > SMP00028 $$$$ ACD/Labs0614071144 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 7 6 0 0 0 M V30 BEGIN ATOM M V30 1 O 22.5614 -15.0055 0 0 M V30 2 O 21.4097 -13.0104 0 0 M V30 3 N 17.9541 -15.0055 0 0 M V30 4 C 20.2578 -15.0055 0 0 M V30 5 C 19.106 -14.3404 0 0 M V30 6 C 20.2578 -16.3355 0 0 M V30 7 C 21.4097 -14.3404 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 7 M V30 2 2 2 7 M V30 3 1 3 5 M V30 4 1 4 5 M V30 5 1 4 6 M V30 6 1 4 7 M V30 END BOND M V30 END CTAB M END > HMDB03911 > 3-Aminoisobutanoic acid > SMP00046 $$$$ ISISHOST03240423282D 1 1.00000 0.00000 11752 32 35 0 1 0 999 V2000 14.2365 -15.3633 0.0000 C 0 0 0 0 0 0 0 0 0 14.9384 -15.7635 0.0000 C 0 0 0 0 0 0 0 0 0 13.5526 -15.7669 0.0000 C 0 0 2 0 0 0 0 0 0 14.2296 -14.5668 0.0000 C 0 0 0 0 0 0 0 0 0 15.6085 -15.3426 0.0000 C 0 0 0 0 0 0 0 0 0 14.9384 -16.5634 0.0000 C 0 0 0 0 0 0 0 0 0 13.5388 -16.5350 0.0000 C 0 0 1 0 0 0 0 0 0 12.8508 -15.3701 0.0000 C 0 0 0 0 0 0 0 0 0 13.5057 -14.9305 0.0000 C 0 0 0 0 0 0 0 0 0 14.9315 -14.1638 0.0000 C 0 0 0 0 0 0 0 0 0 15.6189 -14.5599 0.0000 C 0 0 2 0 0 0 0 0 0 17.0046 -15.3426 0.0000 C 0 0 0 0 0 0 0 0 0 14.2434 -16.9706 0.0000 C 0 0 0 0 0 0 0 0 0 12.8576 -16.9775 0.0000 C 0 0 3 0 0 0 0 0 0 12.1599 -15.7738 0.0000 C 0 0 0 0 0 0 0 0 0 16.3172 -14.1492 0.0000 C 0 0 2 0 0 0 0 0 0 15.5664 -13.7227 0.0000 C 0 0 0 0 0 0 0 0 0 17.0115 -14.5530 0.0000 C 0 0 0 0 0 0 0 0 0 12.1634 -16.5814 0.0000 C 0 0 2 0 0 0 0 0 0 12.3996 -17.6780 0.0000 C 0 0 0 0 0 0 0 0 0 13.1917 -17.7531 0.0000 C 0 0 0 0 0 0 0 0 0 16.3138 -13.3184 0.0000 C 0 0 1 0 0 0 0 0 0 11.4401 -16.9982 0.0000 O 0 0 0 0 0 0 0 0 0 17.0336 -12.8932 0.0000 C 0 0 0 0 0 0 0 0 0 15.5913 -12.9001 0.0000 C 0 0 0 0 0 0 0 0 0 17.7561 -13.3073 0.0000 C 0 0 0 0 0 0 0 0 0 18.4753 -12.8898 0.0000 C 0 0 0 0 0 0 0 0 0 19.1978 -13.3039 0.0000 C 0 0 0 0 0 0 0 0 0 19.9169 -12.8829 0.0000 C 0 0 0 0 0 0 0 0 0 19.2013 -14.1355 0.0000 C 0 0 0 0 0 0 0 0 0 13.5878 -17.2473 0.0000 H 0 0 0 0 0 0 0 0 0 17.1038 -14.0659 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 2 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 8 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 12 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 16 22 1 0 0 0 19 23 1 1 0 0 22 24 1 0 0 0 22 25 1 6 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 7 13 1 0 0 0 10 11 1 0 0 0 15 19 1 0 0 0 16 18 1 0 0 0 7 31 1 6 0 0 16 32 1 6 0 0 M END > HMDB01023 > 4,4-Dimethylcholesta-8,14,24-trienol > SMP00023 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 279 31 33 0 1 0 999 V2000 3.0552 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 2.4310 0.5034 0.0000 N 0 0 3 0 0 0 0 0 0 3.7828 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 3.1345 -0.7759 0.0000 N 0 0 0 0 0 0 0 0 0 1.6690 0.2517 0.0000 C 0 0 2 0 0 0 0 0 0 2.7138 1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 3.5655 1.3207 0.0000 N 0 0 0 0 0 0 0 0 0 4.5241 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 3.9172 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 1.4138 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 4.6172 -0.6034 0.0000 N 0 0 0 0 0 0 0 0 0 5.1793 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 4.0069 -1.9345 0.0000 N 0 0 0 0 0 0 0 0 0 0.3448 0.2862 0.0000 C 0 0 1 0 0 0 0 0 0 0.6000 -0.4862 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4345 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0.3345 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0517 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8759 -0.0069 0.0000 P 0 0 3 0 0 0 0 0 0 -2.7000 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8793 -0.8310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8793 0.8172 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5241 -0.0034 0.0000 P 0 0 3 0 0 0 0 0 0 -4.3517 -0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5310 -0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5310 0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1759 0.0034 0.0000 P 0 0 3 0 0 0 0 0 0 -5.1793 -0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0000 0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1793 0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 5 2 1 1 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 8 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 15 17 1 1 0 0 16 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 6 7 2 0 0 0 9 12 1 0 0 0 15 16 1 0 0 0 M END > HMDB01440 > dGTP > SMP00050; SMP00210 $$$$ Tiglylglycine.mol ChemDraw06070514382D 24 25 0 0 0 0 0 0 0 0999 V2000 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.6500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8250 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 11 19 1 0 0 0 9 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 5 22 1 0 0 0 1 23 2 0 0 0 1 24 1 0 0 0 M END > HMDB00248 > Thyroxine > SMP00006 $$$$ ACD/Labs11210818412D 24 25 0 0 1 0 0 0 0 0 1 V2000 13.9245 -14.3225 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.7856 -11.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3547 -11.5489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6824 -13.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5123 -13.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3266 -10.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9965 -9.7701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3367 -15.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1155 -13.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5946 -7.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8625 -11.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7335 -14.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5946 -10.2701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4606 -8.7701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4036 -11.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0946 -12.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5946 -11.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0946 -12.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5068 -13.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7286 -9.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4606 -9.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7286 -8.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5946 -8.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8625 -10.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 15 3 1 6 0 0 0 16 4 1 6 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 7 24 1 0 0 0 0 10 23 2 0 0 0 0 11 24 2 0 0 0 0 17 13 1 1 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 1 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > HMDB00218 > Orotidylic acid > SMP00046 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 220 6 5 0 0 0 999 V2000 -0.1207 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0.5966 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8345 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 1.3103 -0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0.5966 0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5483 -0.3448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 2 0 0 0 3 6 2 0 0 0 M END > HMDB11111 > Malonic semialdehyde > SMP00007; SMP00016 $$$$ Stearic acid.mol ChemDraw06080509102D 30 29 0 0 0 0 0 0 0 0999 V2000 -7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 23 30 1 0 0 0 M END > HMDB00256 > Squalene > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 132 6 5 0 0 0 999 V2000 -0.3586 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0.3586 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0724 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 1.0724 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7862 -0.2069 0.0000 N 0 0 0 0 0 0 0 0 0 1.7862 0.2069 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 M END > HMDB01414 > Putrescine > SMP00033 $$$$ ACD/Labs11210816082D 12 11 0 0 1 0 0 0 0 0 1 V2000 13.6199 -7.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9055 -9.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3345 -9.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1910 -7.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7634 -8.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7620 -8.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6199 -8.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9055 -8.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3345 -8.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1910 -8.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0489 -8.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4765 -8.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 8 2 1 6 0 0 0 9 3 1 1 0 0 0 10 4 1 6 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > HMDB00107 > Galactitol > SMP00043 $$$$ ISISHOST03240423092D 1 1.00000 0.00000 3210 17 18 0 0 0 999 V2000 -0.6345 0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6345 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0.0828 1.0793 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3517 1.0690 0.0000 N 0 0 0 0 0 0 0 0 0 0.0897 -0.5862 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3517 -0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0.8069 0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0655 0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0.8103 -0.1759 0.0000 C 0 0 3 0 0 0 0 0 0 -2.0655 -0.1690 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3552 -1.4103 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7793 1.0690 0.0000 N 0 0 0 0 0 0 0 0 0 1.5241 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 2.2345 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 1.5241 -1.4069 0.0000 O 0 0 0 0 0 0 0 0 0 2.9414 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 2.2345 0.6448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 6 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 14 17 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 M END > HMDB01195 > Dyspropterin > SMP00005 $$$$ ACD/Labs01190910552D 21 20 0 0 0 0 0 0 0 0 1 V2000 25.5321 -19.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8176 -18.3101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3871 -19.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2451 -19.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5292 -19.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1030 -19.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1017 -19.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5306 -19.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6727 -19.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2438 -19.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9596 -19.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3886 -19.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8162 -19.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9582 -19.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6741 -19.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3871 -20.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2451 -20.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5292 -20.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8147 -19.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1030 -20.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8176 -19.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 M END > HMDB00795 > Pristanic acid > SMP00030 $$$$ ACD/Labs03200820522D 28 31 0 0 1 0 0 0 0 0 1 V2000 24.8683 -18.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8683 -19.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0201 -20.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1719 -19.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1719 -18.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0201 -17.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3237 -20.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4756 -19.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4756 -18.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3237 -17.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6274 -17.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6274 -16.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4756 -15.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3237 -16.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8923 -18.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 -17.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8923 -16.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3033 -14.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4133 -13.8499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6042 -14.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7664 -15.1915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4756 -17.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1719 -17.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1719 -15.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3237 -19.1742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.4942 -15.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7165 -20.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7664 -19.1669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 1 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 12 21 1 1 0 0 0 9 22 1 1 0 0 0 5 23 1 1 0 0 0 14 24 1 1 0 0 0 10 25 1 6 0 0 0 20 26 1 0 0 0 0 2 27 2 0 0 0 0 11 28 1 6 0 0 0 M END > HMDB01547 > Corticosterone > SMP00130; SMP00372 $$$$ Maleic acid.mol ChemDraw12120609312D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.7145 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 1 6 2 0 0 0 1 7 1 0 0 0 3 8 1 0 0 0 M END > HMDB00754 > 3-Hydroxyisovaleric acid > SMP00139; SMP00237 $$$$ 4-Pyridoxic acid.mol ChemDraw06080515562D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.3582 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0715 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7864 -0.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -1.4434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 0.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 1.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 2 10 2 0 1 12 2 0 1 13 1 0 M END > HMDB00017 > 4-Pyridoxic acid > SMP00017 $$$$ Dodecanoic acid.mol ChemDraw06100516052D 14 13 0 0 0 0 0 0 0 0999 V2000 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 13 2 0 12 14 1 0 1 12 1 0 M END > HMDB00638 > Dodecanoic acid > SMP00052 $$$$ Untitled Document-3 ChemDraw05280710452D 48 52 0 0 0 0 0 0 0 0999 V2000 -4.7715 -2.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9567 -2.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -1.4164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0512 0.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 -0.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 -1.8036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 1.8123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 1.5988 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 0.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 1.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 2.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 1.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 1.0751 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 1.8956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.6563 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 2.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 1.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 2.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 1.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 0.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 -1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 0.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -2.3957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -0.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 0.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 14 7 1 6 13 16 1 1 16 17 1 0 17 18 2 0 17 19 1 0 17 20 1 0 12 21 1 1 11 22 1 6 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 27 1 0 26 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 33 32 1 6 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 33 1 0 36 38 1 6 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 38 1 0 40 44 1 0 44 45 2 0 44 46 1 0 35 47 1 1 34 48 1 1 M END > HMDB00221 > NADPH > SMP00015; SMP00039; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00127; SMP00131 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 515 12 12 0 0 0 999 V2000 -0.1172 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8414 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1138 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.6000 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 1.3103 0.4172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8414 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5517 0.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0.6000 1.6517 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1172 -1.2517 0.0000 N 0 0 0 0 0 0 0 0 0 2.0276 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5552 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 7 10 1 0 0 0 M END > HMDB01431 > Pyridoxamine > SMP00017 $$$$ ACD/Labs11250810112D 56 58 0 0 1 0 0 0 0 0 1 V2000 31.7500 -11.3104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.6567 -10.9088 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.7771 -12.1485 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.4999 -11.9705 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.2424 -13.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9863 -11.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7045 -13.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9670 -12.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3271 -10.1668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9147 -10.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5871 -11.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3987 -11.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4128 -12.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3634 -12.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1907 -11.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1513 -13.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9082 -11.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0916 -12.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7557 -11.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2015 -10.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4885 -12.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7657 -12.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9802 -15.1709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9802 -16.7804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1679 -14.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3019 -16.4756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1679 -17.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7714 -12.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2171 -12.0748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2936 -12.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7045 -13.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2441 -12.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2908 -14.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0542 -12.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0340 -15.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5638 -15.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0340 -16.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1356 -12.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0485 -12.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1679 -16.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2228 -11.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5440 -11.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7273 -13.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3019 -15.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8585 -12.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5814 -11.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4942 -12.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3043 -11.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3857 -11.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1958 -10.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0271 -11.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4729 -11.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1086 -11.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 -11.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6629 -11.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9186 -10.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 13 41 1 0 0 0 0 16 39 1 0 0 0 0 19 45 2 0 0 0 0 20 48 2 0 0 0 0 49 21 1 6 0 0 0 22 55 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 40 1 0 0 0 0 26 44 2 0 0 0 0 27 40 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 48 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 40 2 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 M END > HMDB03942 > (S)-Hydroxyhexanoyl-CoA > SMP00051; SMP00054 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 416 25 26 0 1 0 999 V2000 -2.1000 0.3621 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1034 -0.4379 0.0000 C 0 0 2 0 0 0 0 0 0 -2.8621 0.6069 0.0000 C 0 0 2 0 0 0 0 0 0 -1.2828 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8552 -0.6897 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4103 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3276 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6552 0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5966 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6483 -0.6862 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7207 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0.1931 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0310 -0.8345 0.0000 C 0 0 2 0 0 0 0 0 0 0.8793 1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0310 -1.6310 0.0000 O 0 0 0 0 0 0 0 0 0 1.5655 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 1.3483 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 2.2517 1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 2.0448 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 2.9379 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 2.7276 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 3.6414 1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 2.9448 -0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 3.4241 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 3 8 1 6 0 0 4 9 1 0 0 0 5 10 1 6 0 0 6 11 2 0 0 0 9 12 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 16 1 6 0 0 14 17 1 0 0 0 15 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 5 7 1 0 0 0 8 10 1 0 0 0 M END > HMDB01381 > Prostaglandin H2 > SMP00075; SMP00077; SMP00083; SMP00084; SMP00085; SMP00086; SMP00087; SMP00093; SMP00094; SMP00096; SMP00098; SMP00101; SMP00102; SMP00104; SMP00106; SMP00109; SMP00113; SMP00114; SMP00116; SMP00120; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00289 $$$$ ACD/Labs11180812242D 8 8 0 0 1 0 0 0 0 0 1 V2000 21.8757 -11.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4342 -12.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8105 -12.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4779 -11.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1430 -11.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2230 -10.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3979 -10.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2626 -11.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 6 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 M END > HMDB03411 > D-Proline > SMP00020; SMP00207; SMP00208; SMP00360; SMP00361 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 626 24 26 0 1 0 999 V2000 1.0517 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 1.7724 0.5690 0.0000 N 0 0 3 0 0 0 0 0 0 1.0517 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0.3931 0.4138 0.0000 N 0 0 0 0 0 0 0 0 0 1.1345 -0.6897 0.0000 C 0 0 2 0 0 0 0 0 0 2.2138 1.1724 0.0000 C 0 0 0 0 0 0 0 0 0 1.7724 1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0.3931 1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2552 0.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0.5241 -0.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0.9034 -1.4069 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2552 1.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0.3931 2.6793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9069 0.4241 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0793 -0.6897 0.0000 C 0 0 1 0 0 0 0 0 0 0.1483 -1.4069 0.0000 C 0 0 1 0 0 0 0 0 0 1.3448 -2.0138 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7931 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2931 -2.0103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3517 -0.9552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1000 -0.9517 0.0000 P 0 0 3 0 0 0 0 0 0 -2.8517 -0.9517 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1000 -0.2034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1034 -1.7035 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 5 2 1 1 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 8 12 1 0 0 0 8 13 2 0 0 0 9 14 2 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 11 17 1 6 0 0 15 18 1 1 0 0 16 19 1 6 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 6 7 2 0 0 0 9 12 1 0 0 0 15 16 1 0 0 0 M END > HMDB01554 > Xanthylic acid > SMP00050 $$$$ ACD/Labs11060815062D 34 37 0 0 1 0 0 0 0 0 1 V2000 37.7201 -18.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7201 -19.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8719 -20.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0237 -19.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0237 -18.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8719 -17.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1755 -20.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3273 -19.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3273 -18.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1755 -17.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4792 -17.8351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4792 -16.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3273 -15.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1755 -16.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7442 -18.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5260 -17.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7442 -16.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5682 -20.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.6183 -15.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1552 -14.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.1755 -19.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.0237 -17.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3273 -17.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.6183 -19.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 46.4561 -14.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8671 -13.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1681 -13.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5791 -11.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.9737 -15.8048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.2652 -13.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4791 -20.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0552 -21.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49.0580 -13.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.3272 -14.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 2 18 1 6 0 0 0 12 19 1 1 0 0 0 17 20 1 0 0 0 0 10 21 1 6 0 0 0 5 22 1 1 0 0 0 9 23 1 1 0 0 0 11 24 1 6 0 0 0 25 20 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 17 29 1 6 0 0 0 20 30 1 6 0 0 0 8 31 1 6 0 0 0 4 32 1 1 0 0 0 33 27 2 0 0 0 0 13 34 1 6 0 0 0 M END > HMDB00619 > Cholic acid > SMP00035; SMP00314; SMP00317 $$$$ Neopterin.mol ChemDraw06130516352D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.6500 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 1 10 1 0 5 10 2 0 4 11 2 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 12 17 1 0 7 12 1 0 2 18 1 0 M END > HMDB00845 > Neopterin > SMP00005 $$$$ ACD/Labs01190922112D 34 36 0 0 1 0 0 0 0 0 1 V2000 12.7642 -8.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4786 -7.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4786 -8.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1931 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3366 -9.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6207 -6.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9062 -5.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6221 -8.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9076 -9.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7642 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1931 -8.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7655 -8.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7655 -9.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5031 -8.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2506 -9.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3366 -8.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6207 -7.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9062 -5.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0496 -7.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9062 -7.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9635 -10.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5031 -10.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2506 -8.8635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0511 -10.1182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0511 -8.4682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3352 -7.6432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9076 -8.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -4.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -7.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6221 -10.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4935 -7.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6207 -4.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0496 -6.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9062 -8.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 9 27 1 0 0 0 0 9 30 2 0 0 0 0 10 19 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 14 23 1 0 0 0 0 14 31 2 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 6 0 0 0 18 28 1 0 0 0 0 18 32 2 0 0 0 0 19 26 1 0 0 0 0 19 33 2 0 0 0 0 20 29 1 0 0 0 0 20 34 2 0 0 0 0 M END > HMDB00972 > N10-Formyl-THF > SMP00053 $$$$ ACD/Labs06080918072D 22 22 0 0 0 0 0 0 0 0 1 V2000 9.8723 -10.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8723 -11.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7175 -9.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0088 -9.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7175 -12.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3815 -13.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1297 -12.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5810 -10.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7115 -8.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1516 -10.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5810 -11.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2880 -9.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4247 -10.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2821 -8.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4249 -11.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5745 -12.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5685 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7181 -14.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7122 -15.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5470 -16.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8432 -16.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4104 -14.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 8 11 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 M END > HMDB02369 > 9-cis-Retinoic acid > SMP00074 $$$$ ACD/Labs09150811422D 34 33 0 0 1 0 0 0 0 0 2 V2000 33.0673 -4.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9304 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7936 -4.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2041 -5.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6568 -5.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3409 -4.8055 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 35.9973 -5.9423 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 34.6846 -3.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4777 -4.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6145 -4.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7514 -4.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8882 -4.8055 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 39.2318 -5.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9403 -3.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.0250 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2280 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3798 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5316 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6834 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8352 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9870 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1388 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2906 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4424 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5942 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7460 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8978 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0496 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2014 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3532 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5050 -4.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5050 -3.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3134 -6.3492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9383 -6.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 5 1 0 0 0 0 31 32 2 0 0 0 0 2 33 1 1 0 0 0 2 34 1 6 0 0 0 M CHG 2 7 -1 12 1 M END > HMDB10382 > LysoPC(16:0) > SMP00025 $$$$ ACD/Labs01190914142D 13 14 0 0 0 0 0 0 0 0 1 V2000 24.7334 -18.4747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9640 -17.6497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1625 -15.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4479 -17.2371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1625 -18.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6575 -18.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6575 -16.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7334 -16.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4479 -18.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 -17.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1625 -16.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8769 -18.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8769 -17.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 M END > HMDB03099 > 1-Methyluric acid > SMP00028 $$$$ 4-Hydroxy-3-methoxybenzoic acid.mol ChemDraw05310510062D 10 10 0 0 0 0 0 0 0 0999 V2000 1.4437 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 2 7 2 0 0 0 1 8 2 0 0 0 1 9 1 0 0 0 5 10 1 0 0 0 M END > HMDB00500 > 4-Hydroxybenzoic acid > SMP00065 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 236 20 21 0 1 0 999 V2000 1.3310 0.3069 0.0000 N 0 0 3 0 0 0 0 0 0 0.5379 0.0483 0.0000 C 0 0 2 0 0 0 0 0 0 1.9517 -0.2448 0.0000 C 0 0 0 0 0 0 0 0 0 1.5035 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1069 0.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0.2966 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 2.7414 0.0172 0.0000 N 0 0 0 0 0 0 0 0 0 1.7862 -1.0517 0.0000 O 0 0 0 0 0 0 0 0 0 2.2862 1.3793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7793 0.0276 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5345 -0.7621 0.0000 C 0 0 1 0 0 0 0 0 0 2.9103 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5690 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0241 -1.4241 0.0000 O 0 0 0 0 0 0 0 0 0 3.6966 1.0862 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1793 -0.2724 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0035 -0.2724 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0069 -1.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8276 -0.2724 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0069 0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 10 13 1 1 0 0 11 14 1 6 0 0 12 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 M END > HMDB01202 > dCMP > SMP00046 $$$$ 24 23 0 0 1 0 0 0 0 0999 V2000 25.0368 -23.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4067 -24.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8458 -24.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5975 -23.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6618 -23.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7885 -24.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2852 -23.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1584 -24.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1079 -24.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3491 -23.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9101 -23.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5332 -24.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7191 -24.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9100 -24.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5352 -23.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1008 -23.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3444 -24.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5352 -22.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2849 -24.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4759 -23.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6598 -24.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8508 -23.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6846 -22.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3733 -21.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 1 23 1 6 0 0 23 24 1 0 0 0 M END > HMDB04699 > 8(S)-HPETE > SMP00075 $$$$ ISISHOST03240423132D 1 1.00000 0.00000 5035 24 26 0 0 0 999 V2000 5.2658 -11.0897 0.0000 S 0 0 0 0 0 0 0 0 0 6.6711 -11.9210 0.0000 S 0 0 0 0 0 0 0 0 0 5.2589 -11.8961 0.0000 C 0 0 0 0 0 0 0 0 0 5.9654 -12.3211 0.0000 C 0 0 0 0 0 0 0 0 0 4.5608 -12.3177 0.0000 C 0 0 3 0 0 0 0 0 0 5.9585 -13.1421 0.0000 C 0 0 3 0 0 0 0 0 0 4.5573 -13.1387 0.0000 C 0 0 3 0 0 0 0 0 0 3.8356 -11.8927 0.0000 N 0 0 0 0 0 0 0 0 0 6.6573 -13.5518 0.0000 C 0 0 0 0 0 0 0 0 0 3.8287 -13.5388 0.0000 N 0 0 0 0 0 0 0 0 0 3.1340 -12.3108 0.0000 C 0 0 0 0 0 0 0 0 0 7.3699 -13.1559 0.0000 O 0 0 0 0 0 0 0 0 0 3.1306 -13.1318 0.0000 C 0 0 0 0 0 0 0 0 0 2.4241 -11.8892 0.0000 C 0 0 0 0 0 0 0 0 0 8.0917 -13.5691 0.0000 P 0 0 3 0 0 0 0 0 0 2.4241 -13.5353 0.0000 N 0 0 0 0 0 0 0 0 0 1.7142 -12.3108 0.0000 N 0 0 0 0 0 0 0 0 0 2.4172 -11.0793 0.0000 O 0 0 0 0 0 0 0 0 0 8.5014 -12.8676 0.0000 O 0 0 0 0 0 0 0 0 0 8.7940 -14.0011 0.0000 O 0 0 0 0 0 0 0 0 0 7.5583 -14.4177 0.0000 O 0 0 0 0 0 0 0 0 0 1.7142 -13.1318 0.0000 C 0 0 0 0 0 0 0 0 0 1.0093 -13.5319 0.0000 N 0 0 0 0 0 0 0 0 0 5.2433 -13.5477 0.0000 O 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 14 17 1 0 0 0 14 18 2 0 0 0 15 19 1 0 0 0 15 20 2 0 0 0 15 21 1 0 0 0 16 22 2 0 0 0 22 23 1 0 0 0 3 4 2 0 0 0 11 13 2 0 0 0 17 22 1 0 0 0 6 24 1 0 0 0 24 7 1 0 0 0 M END > HMDB02206 > Molybdopterin > SMP00005 $$$$ ACD/Labs0615071003 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 25 26 1 0 1 M V30 BEGIN ATOM M V30 1 C 20.2244 -18.5377 0 0 M V30 2 C 20.8125 -17.5186 0 0 M V30 3 O 19.0431 -18.5377 0 0 M V30 4 C 20.8075 -19.5719 0 0 M V30 5 O 21.9888 -17.5236 0 0 M V30 6 C 20.2294 -16.4994 0 0 M V30 7 C 17.7147 -18.6036 0 0 M V30 8 C 21.9938 -19.577 0 0 M V30 9 O 20.2143 -20.5909 0 0 M V30 10 C 22.5922 -18.5478 0 0 M V30 11 O 18.6019 -16.5196 0 0 M V30 12 O 17.1214 -17.5792 0 0 M V30 13 C 17.1214 -19.6276 0 0 M V30 14 O 22.6022 -20.4592 0 0 M V30 15 O 23.7736 -18.5528 0 0 M V30 16 C 15.9452 -17.5744 0 0 M V30 17 C 15.9351 -19.6276 0 0 M V30 18 O 17.7298 -20.5909 0 0 M V30 19 C 15.347 -18.5984 0 0 M V30 20 C 15.352 -16.55 0 0 M V30 21 O 15.3367 -20.6519 0 0 M V30 22 O 14.1605 -18.5984 0 0 M V30 23 O 13.7397 -16.5247 0 0 M V30 24 C 12.1917 -18.5757 0 0 M V30 25 C 26.2675 -18.5757 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 M V30 2 1 1 3 CFG=1 M V30 3 1 1 4 M V30 4 1 2 5 M V30 5 1 2 6 CFG=1 M V30 6 1 7 3 CFG=1 M V30 7 1 4 8 M V30 8 1 4 9 CFG=1 M V30 9 1 5 10 M V30 10 1 6 11 M V30 11 1 7 12 M V30 12 1 7 13 M V30 13 1 8 14 CFG=3 M V30 14 1 10 15 CFG=1 M V30 15 1 12 16 M V30 16 1 13 17 M V30 17 1 13 18 CFG=3 M V30 18 1 16 19 M V30 19 1 16 20 CFG=1 M V30 20 1 17 21 CFG=1 M V30 21 1 19 22 CFG=1 M V30 22 1 20 23 M V30 23 1 8 10 M V30 24 1 17 19 M V30 25 1 24 22 M V30 26 1 25 15 M V30 END BOND M V30 BEGIN SGROUP M V30 1 SRU 0 LABEL=n CONNECT=HT ATOMS=(23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15- M V30 16 17 18 19 20 21 22 23) BRKXYZ=(9 13.167 -19.7062 0 13.167 -17.4895 0 - M V30 0 0 0) BRKXYZ=(9 25.0262 -17.4452 0 25.0262 -19.6618 0 0 0 0) M V30 END SGROUP M V30 END CTAB M END > HMDB04162 > Galactan > SMP00043 $$$$ Uridine diphosphate acetylgalactosamine-4-sulfate.mol ChemDraw06070514002D 25 26 0 0 0 0 0 0 0 0999 V2000 1.5793 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -1.7776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -2.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -0.5964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -2.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 -1.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9023 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 -0.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 0.0074 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 0.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -0.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 1.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.4363 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 2.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 2 3 1 0 0 0 3 4 1 1 0 0 3 5 1 0 0 0 5 6 1 1 0 0 5 7 1 0 0 0 7 8 1 0 0 0 2 8 1 0 0 0 7 9 1 6 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 9 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 22 23 1 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 1 19 1 0 0 0 M END > HMDB00295 > Uridine 5'-diphosphate > SMP00046 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 351 23 25 0 1 0 999 V2000 1.4655 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0.8414 0.5034 0.0000 N 0 0 3 0 0 0 0 0 0 2.2000 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 1.5483 -0.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0.0828 0.2517 0.0000 C 0 0 2 0 0 0 0 0 0 1.1241 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 1.9793 1.3207 0.0000 N 0 0 0 0 0 0 0 0 0 2.9379 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 2.3276 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5897 0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1759 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 3.0345 -0.6034 0.0000 N 0 0 0 0 0 0 0 0 0 3.5897 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 2.4172 -1.9345 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2379 0.2862 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9897 -0.4862 0.0000 C 0 0 1 0 0 0 0 0 0 -2.0207 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2483 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6345 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4552 -0.0069 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4586 -0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2759 -0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4586 0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 5 2 1 1 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 8 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 15 17 1 1 0 0 16 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 6 7 2 0 0 0 9 12 1 0 0 0 15 16 1 0 0 0 M END > HMDB01044 > 2'-Deoxyguanosine 5'-monophosphate > SMP00050 $$$$ ACD/Labs12170810372D 13 12 0 0 0 0 0 0 0 0 1 V2000 30.4062 -27.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9787 -22.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2641 -21.4205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4062 -26.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8352 -22.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8352 -26.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1207 -25.1330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5497 -22.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8352 -24.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5497 -23.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8352 -23.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1207 -25.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2641 -22.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 M END > HMDB04224 > N-(o)-Hydroxyarginine > SMP00020; SMP00207 $$$$ ACD/Labs01190913012D 12 12 0 0 1 0 0 0 0 0 1 V2000 26.2084 -13.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3505 -14.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3505 -16.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2084 -16.2665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7795 -17.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7795 -14.6165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2084 -14.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0650 -15.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4940 -15.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0650 -15.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4940 -15.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7795 -16.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 8 2 1 1 0 0 0 10 3 1 1 0 0 0 11 4 1 1 0 0 0 12 5 1 6 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 7 1 6 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 M END > HMDB03345 > Alpha-D-Glucose > SMP00010; SMP00040; SMP00043; SMP00058; SMP00064; SMP00074; SMP00128 $$$$ ISISHOST03240423072D 1 1.00000 0.00000 2710 54 56 0 1 0 999 V2000 0.4138 2.1897 0.0000 N 0 0 3 0 0 0 0 0 0 -0.2828 2.0035 0.0000 C 0 0 2 0 0 0 0 0 0 0.9828 1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0.6793 2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8690 2.4310 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5000 1.3276 0.0000 C 0 0 1 0 0 0 0 0 0 1.5966 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 1.0241 1.0138 0.0000 N 0 0 0 0 0 0 0 0 0 1.4034 2.8310 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4586 2.0138 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2345 1.3276 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0690 0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 2.2448 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 1.6759 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1345 2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5966 0.8103 0.0000 O 0 0 0 0 0 0 0 0 0 2.2828 1.0862 0.0000 N 0 0 0 0 0 0 0 0 0 2.8690 2.1724 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1103 1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3586 0.8172 0.0000 P 0 0 3 0 0 0 0 0 0 -4.3172 1.2448 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0655 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3655 0.0931 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4207 1.6000 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3172 -0.2138 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3276 1.9483 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0379 1.2517 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3172 -1.7000 0.0000 P 0 0 3 0 0 0 0 0 0 -3.5345 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3207 -2.4828 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0345 -1.7000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8621 -1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1862 -1.6965 0.0000 C 0 0 3 0 0 0 0 0 0 -1.5069 -1.3000 0.0000 C 0 0 3 0 0 0 0 0 0 -2.1862 -2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1897 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8793 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5138 -0.5172 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2034 -1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8828 -2.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0.4724 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 1.1448 -1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 1.8207 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 -1.2586 0.0000 N 0 0 0 0 0 0 0 0 0 1.8172 -2.4379 0.0000 O 0 0 0 0 0 0 0 0 0 3.1759 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 3.8517 -1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 4.5276 -1.6483 0.0000 S 0 0 0 0 0 0 0 0 0 5.2000 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 5.8759 -1.6448 0.0000 C 0 0 0 0 0 0 0 0 0 5.1966 -0.4690 0.0000 O 0 0 0 0 0 0 0 0 0 6.5517 -1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 7.2379 -1.6379 0.0000 C 0 0 0 0 0 0 0 0 0 6.5448 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 2 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01493 > 3-Methylcrotonyl-CoA > SMP00032 $$$$ ACD/Labs11250810442D 57 59 0 0 1 0 0 0 0 0 1 V2000 30.2736 -11.9719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.9964 -11.6406 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.5708 -12.6633 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.9921 -12.5165 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.4796 -14.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4433 -12.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3858 -13.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9024 -13.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5495 -11.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3842 -11.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2390 -12.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6085 -12.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7453 -12.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0545 -13.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0870 -11.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0046 -13.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3290 -11.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6552 -13.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5032 -11.7389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3460 -11.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1116 -13.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4383 -15.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4383 -16.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9431 -14.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2286 -16.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9431 -17.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3412 -12.8964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1839 -12.6025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6968 -13.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2108 -13.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4810 -13.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6945 -14.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1493 -12.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6576 -15.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9197 -15.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6576 -16.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1666 -12.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9431 -16.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9197 -13.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4135 -12.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5035 -11.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8297 -13.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2286 -15.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5880 -12.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0094 -12.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7625 -12.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4308 -12.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8522 -12.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5378 -11.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8695 -12.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6053 -12.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2909 -11.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1164 -11.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9592 -11.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4481 -12.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6950 -11.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0267 -12.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 1 57 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 13 40 1 0 0 0 0 16 39 1 0 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 57 2 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 1 0 0 0 0 24 43 2 0 0 0 0 25 38 2 0 0 0 0 25 43 1 0 0 0 0 26 38 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 39 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 51 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 M END > HMDB03949 > (2E)-Octenoyl-CoA > SMP00051; SMP00054 $$$$ ACD/Labs10160816102D 33 36 0 0 1 0 0 0 0 0 1 V2000 24.6654 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6654 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8172 -11.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8172 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -11.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4245 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4245 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -6.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6894 -9.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4712 -8.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6894 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0126 -4.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3954 -5.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2822 -6.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5787 -6.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5085 -4.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4655 -7.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7619 -7.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0559 -8.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -8.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 -6.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5176 -11.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9985 -6.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2718 -8.3707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -9.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4305 -9.9594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 5 27 1 1 0 0 0 12 28 1 1 0 0 0 2 29 1 1 0 0 0 17 30 1 6 0 0 0 9 31 1 1 0 0 0 32 10 1 6 0 0 0 33 11 1 6 0 0 0 M END > HMDB06764 > 17a,20a-Dihydroxycholesterol > SMP00130 $$$$ ISISHOST03240423082D 1 1.00000 0.00000 3039 34 36 0 0 0 999 V2000 -3.8276 0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1793 -0.3621 0.0000 N 0 0 3 0 0 0 0 0 0 -3.8276 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4690 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4517 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 -3.2276 -1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1828 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 -4.4690 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 -5.1034 0.0103 0.0000 N 0 0 0 0 0 0 0 0 0 -4.4724 -1.1000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4586 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6724 -0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8862 -1.4172 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1034 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8000 0.0793 0.0000 N 0 0 0 0 0 0 0 0 0 -5.7379 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0.2379 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0.5483 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0.6069 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 1.3483 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 1.3483 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 1.7172 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 2.3517 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 3.1000 -0.3897 0.0000 N 0 0 0 0 0 0 0 0 0 2.3552 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 4.0000 -0.0241 0.0000 C 0 0 3 0 0 0 0 0 0 4.6345 -0.3931 0.0000 C 0 0 0 0 0 0 0 0 0 4.0034 0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 5.2690 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 4.6379 1.0724 0.0000 O 0 0 0 0 0 0 0 0 0 3.3655 1.0724 0.0000 O 0 0 0 0 0 0 0 0 0 5.9035 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 5.9000 -1.1276 0.0000 O 0 0 0 0 0 0 0 0 0 6.5379 -0.0276 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 2 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 2 0 0 0 8 14 2 0 0 0 12 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 7 11 1 0 0 0 9 14 1 0 0 0 21 22 2 0 0 0 M END > HMDB01562 > N5-Formyl-H4F > SMP00053 $$$$ ACD/Labs06010707442D 53 53 0 0 0 0 0 0 0 0 1 V2000 19.6376 -5.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9726 -6.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6376 -8.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -8.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -6.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -5.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -9.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -10.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -11.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -12.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -13.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -14.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -16.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -17.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -18.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -19.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -20.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -21.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -22.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -24.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -25.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -26.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -27.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -28.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -29.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -31.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -32.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -33.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -34.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -35.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -36.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -37.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -39.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -40.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -41.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -42.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -43.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9675 -44.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -11.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -16.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -20.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -25.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -29.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -34.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -39.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -43.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9726 -9.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6426 -6.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9625 -6.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6325 -4.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9597 -4.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9726 -4.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6361 -3.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 2 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 2 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 38 37 1 0 0 0 0 9 39 1 0 0 0 0 13 40 1 0 0 0 0 17 41 1 0 0 0 0 21 42 1 0 0 0 0 25 43 1 0 0 0 0 29 44 1 0 0 0 0 33 45 1 0 0 0 0 37 46 1 0 0 0 0 3 47 1 0 0 0 0 2 48 1 0 0 0 0 5 49 1 0 0 0 0 6 50 1 0 0 0 0 50 51 1 0 0 0 0 1 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > HMDB01060 > Ubiquinol 8 > SMP00355 $$$$ ACD/Labs03190815532D 33 36 0 0 1 0 0 0 0 0 1 V2000 15.5250 -31.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5250 -32.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6767 -33.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8285 -32.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8285 -31.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6767 -30.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9802 -33.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1320 -32.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1320 -31.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9802 -30.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2837 -30.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2837 -29.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1320 -28.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9802 -29.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5486 -31.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3303 -30.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5486 -29.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9581 -27.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2546 -27.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0713 -26.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1414 -28.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4378 -28.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3247 -29.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9151 -30.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6211 -28.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8576 -28.8025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4223 -28.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8285 -30.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4223 -32.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3772 -33.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6767 -34.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8245 -34.0733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5289 -34.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 17 26 1 6 0 0 0 12 27 1 1 0 0 0 5 28 1 1 0 0 0 11 29 1 6 0 0 0 2 30 1 1 0 0 0 3 31 1 0 0 0 0 4 32 1 6 0 0 0 3 33 1 0 0 0 0 M END > HMDB01251 > Lanosterin > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ISISHOST03240423062D 1 1.00000 0.00000 2016 5 4 0 0 0 999 V2000 0.0000 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6483 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0.6483 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 0.1483 0.0000 N 0 0 0 0 0 0 0 0 0 1.3000 0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 M END > HMDB01106 > 3-Aminopropionaldehyde > SMP00007 $$$$ ACD/Labs01200921432D 15 14 0 0 0 0 0 0 0 0 1 V2000 12.6200 -9.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9054 -9.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1910 -9.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1910 -10.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4765 -9.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7620 -9.9165 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1745 -10.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0475 -10.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3495 -9.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9054 -8.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3344 -9.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0489 -9.9165 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6364 -10.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7634 -10.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4614 -9.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > HMDB01270 > Glyceric acid 1,3-biphosphate > SMP00040; SMP00124; SMP00128; SMP00355 $$$$ Untitled Document-1 ChemDraw05140714062D 31 34 0 0 0 0 0 0 0 0999 V2000 -3.4141 -1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4141 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 -1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 -1.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -3.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 2.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -2.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -2.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 2 18 1 1 5 19 1 1 9 20 1 1 12 21 1 1 17 22 1 1 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 11 29 1 6 22 30 1 6 10 31 1 6 M END > HMDB02719 > Desmosterol > SMP00023; SMP00386 $$$$ Uridine 5'-monophosphate.mol ChemDraw06070514052D 12 13 0 0 0 0 0 0 0 0999 V2000 1.4045 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 5 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 1 11 1 0 0 0 M END > HMDB00289 > Uric acid > SMP00050; SMP00364; SMP00365 $$$$ ACD/Labs01280913572D 23 22 0 0 1 0 0 0 0 0 1 V2000 21.1590 -10.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4891 -8.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6231 -10.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2929 -13.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2929 -14.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0250 -8.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8910 -9.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4269 -13.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1590 -15.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1590 -9.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7570 -8.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5609 -13.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1590 -16.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2929 -8.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6949 -13.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6949 -12.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6231 -9.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4269 -9.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8288 -11.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6949 -10.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5609 -8.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8288 -10.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6949 -9.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 M END > HMDB11134 > 5-HETE > SMP00075 $$$$ ACD/Labs08050811382D 18 18 0 0 0 0 0 0 0 0 1 V2000 23.0421 -3.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0421 -11.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1938 -5.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5866 -7.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2830 -11.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4348 -9.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7385 -5.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8901 -5.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8901 -7.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0421 -5.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7385 -7.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2830 -9.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8901 -11.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5866 -9.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7385 -9.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8901 -9.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7385 -11.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5866 -11.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 M END > HMDB04086 > 5-Hydroxy-N-formylkynurenine > SMP00063 $$$$ Untitled Document-1 ChemDraw05230711062D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.9409 -0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 -1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 0.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -1.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -1.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -0.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 1.0237 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 1.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 0.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 1.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 1.7416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 1.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 1 3 7 1 1 1 8 1 6 4 9 1 6 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 11 14 1 0 8 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 M END > HMDB02022 > Glycineamideribotide > SMP00050 $$$$ 34 37 0 0 1 0 0 0 0 0999 V2000 18.8775 -13.2213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7033 -13.8989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8775 -11.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.2259 -13.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5349 -13.2213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6974 -15.2542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0634 -11.1883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7033 -11.1883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8716 -10.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2259 -11.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3490 -13.8989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5349 -11.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5349 -15.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0634 -9.8330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3490 -15.2542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1807 -13.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3373 -12.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2610 -9.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4199 -8.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1807 -15.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0066 -13.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4586 -9.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0066 -15.2542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6561 -9.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8207 -15.9318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8595 -9.8388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 26.0570 -9.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8537 -11.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9416 -14.6057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6916 -12.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5232 -14.5766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5471 -10.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3417 -16.6519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9079 -15.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 9 1 1 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 7 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 11 17 1 1 0 0 14 18 1 0 0 0 14 19 1 6 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 20 23 1 0 0 0 22 24 1 0 0 0 23 25 1 6 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 7 10 1 0 0 0 8 12 1 0 0 0 13 15 1 0 0 0 21 23 1 0 0 0 1 29 1 6 0 0 2 30 1 1 0 0 5 31 1 6 0 0 7 32 1 6 0 0 15 33 1 1 0 0 1 2 1 0 0 0 6 34 1 6 0 0 1 3 1 0 0 0 M END > HMDB06893 > 3a,7a-Dihydroxy-5b-cholestane > SMP00035; SMP00315 $$$$ Cortisol.mol ChemDraw06090516192D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.3857 -1.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -2.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -1.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 1.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 2.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 1.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 0.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 1.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 0.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 0.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -1.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 -0.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -1.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 2 0 14 16 1 0 16 17 1 0 13 18 1 1 13 19 1 0 10 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 9 24 1 0 24 25 1 0 4 25 1 0 6 25 1 0 25 26 1 1 24 27 1 6 9 28 1 1 10 29 1 6 M END > HMDB00063 > Cortisol > SMP00130; SMP00310; SMP00371; SMP00372; SMP00373; SMP00383 $$$$ ACD/Labs12180814492D 23 23 0 0 0 0 0 0 0 0 1 V2000 25.6712 -18.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3993 -19.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1138 -18.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0837 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2587 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7981 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5442 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5127 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8297 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2272 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9416 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1152 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6561 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3706 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4007 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0851 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6862 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7996 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9718 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2572 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5428 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8283 -19.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1138 -19.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > HMDB04673 > 11,12-Epoxyeicosatrienoic acid > SMP00075 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 673 24 25 0 1 0 999 V2000 2.1414 0.3517 0.0000 N 0 0 3 0 0 0 0 0 0 1.3483 0.0931 0.0000 C 0 0 2 0 0 0 0 0 0 2.7621 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 2.3138 1.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0.7034 0.5655 0.0000 O 0 0 0 0 0 0 0 0 0 1.1069 -0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 3.5517 0.0621 0.0000 N 0 0 0 0 0 0 0 0 0 2.5966 -1.0069 0.0000 O 0 0 0 0 0 0 0 0 0 3.0966 1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0.0310 0.0724 0.0000 C 0 0 1 0 0 0 0 0 0 0.2759 -0.7172 0.0000 C 0 0 1 0 0 0 0 0 0 3.7207 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7586 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2138 -1.3793 0.0000 O 0 0 0 0 0 0 0 0 0 4.5069 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3690 -0.2276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1931 -0.2276 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0172 -0.2276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1966 -1.0517 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1966 0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8448 -0.2241 0.0000 P 0 0 3 0 0 0 0 0 0 -3.8483 -1.0483 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6690 -0.2241 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8483 0.6000 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 10 13 1 1 0 0 11 14 1 6 0 0 12 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 M END > HMDB01245 > dCDP > SMP00046 $$$$ ISISHOST03240423122D 1 1.00000 0.00000 4579 23 24 0 1 0 999 V2000 -0.8517 0.3241 0.0000 C 0 0 2 0 0 0 0 0 0 -1.5310 0.7103 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1793 0.7172 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8517 -0.4552 0.0000 C 0 0 1 0 0 0 0 0 0 -2.2069 0.3241 0.0000 C 0 0 1 0 0 0 0 0 0 0.4931 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5310 -0.8448 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1759 -0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2069 -0.4552 0.0000 C 0 0 1 0 0 0 0 0 0 -2.8690 0.7103 0.0000 C 0 0 0 0 0 0 0 0 0 1.1690 0.7172 0.0000 C 0 0 2 0 0 0 0 0 0 -1.5310 -1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8690 -0.8448 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4655 0.2103 0.0000 O 0 0 0 0 0 0 0 0 0 1.1690 -0.0586 0.0000 C 0 0 2 0 0 0 0 0 0 1.8379 1.1069 0.0000 O 0 0 0 0 0 0 0 0 0 1.8379 -0.4483 0.0000 C 0 0 1 0 0 0 0 0 0 0.4966 -0.4448 0.0000 O 0 0 0 0 0 0 0 0 0 2.5172 0.7207 0.0000 C 0 0 3 0 0 0 0 0 0 2.5172 -0.0586 0.0000 C 0 0 2 0 0 0 0 0 0 1.8379 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 3.1966 1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 3.1931 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 1 6 0 0 5 9 1 0 0 0 5 10 1 1 0 0 11 6 1 1 0 0 7 12 1 1 0 0 9 13 1 1 0 0 10 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 15 17 1 0 0 0 15 18 1 6 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 21 1 1 0 0 19 22 1 4 0 0 20 23 1 6 0 0 7 9 1 0 0 0 19 20 1 0 0 0 M END > HMDB00048 > Melibiose > SMP00043 $$$$ Hypoxanthine.mol ChemDraw06100516042D 10 11 0 0 0 0 0 0 0 0999 V2000 0.8643 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 1 10 1 0 4 10 2 0 M END > HMDB00157 > Hypoxanthine > SMP00050; SMP00203; SMP00220 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 839 44 46 0 1 0 999 V2000 1.4207 2.5759 0.0000 N 0 0 3 0 0 0 0 0 0 0.1069 2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 1.1069 1.2724 0.0000 C 0 0 2 0 0 0 0 0 0 1.4207 3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0.1069 3.3345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5483 2.1931 0.0000 N 0 0 0 0 0 0 0 0 0 0.4897 1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0.8828 0.5690 0.0000 C 0 0 1 0 0 0 0 0 0 0.7655 3.7172 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5483 3.7103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2000 2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1241 1.2828 0.0000 C 0 0 1 0 0 0 0 0 0 0.1172 0.5690 0.0000 C 0 0 1 0 0 0 0 0 0 1.3241 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2000 3.3345 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5517 4.4586 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8241 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2690 0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8517 1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0483 1.0069 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0483 -0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0414 1.7655 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8000 1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0414 -2.1103 0.0000 P 0 0 3 0 0 0 0 0 0 -2.2621 -2.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0552 -2.9966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7966 -2.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6138 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9655 -2.0966 0.0000 C 0 0 3 0 0 0 0 0 0 -0.3172 -1.7207 0.0000 C 0 0 3 0 0 0 0 0 0 -0.9724 -2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9828 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0.3345 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3172 -0.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0.9828 -1.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0.3345 -2.8448 0.0000 O 0 0 0 0 0 0 0 0 0 1.6310 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 2.2828 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 2.9310 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 3.5793 -1.7207 0.0000 N 0 0 0 0 0 0 0 0 0 2.9310 -2.8448 0.0000 O 0 0 0 0 0 0 0 0 0 4.2310 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 4.8793 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 5.5310 -2.0966 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 33 1 0 0 0 30 34 1 0 0 0 33 35 1 0 0 0 33 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 40 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB01373 > Dephospho-CoA > SMP00027 $$$$ ACD/Labs11210818292D 23 24 0 0 1 0 0 0 0 0 1 V2000 13.1648 -12.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7358 -12.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4502 -10.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5937 -11.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1648 -14.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7358 -14.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3068 -14.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5937 -9.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1648 -9.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0213 -11.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 -12.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1648 -11.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4502 -12.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8792 -11.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4502 -13.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4502 -11.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7358 -14.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0213 -13.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0213 -12.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8792 -10.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1648 -9.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7358 -11.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3068 -12.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 13 1 1 1 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 14 4 1 1 0 0 0 15 5 1 6 0 0 0 17 6 1 1 0 0 0 18 7 1 1 0 0 0 20 8 1 6 0 0 0 21 9 1 6 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 1 0 0 0 20 21 1 0 0 0 0 M END > HMDB00186 > Alpha-Lactose > SMP00043 $$$$ ISISHOST03240423222D 1 1.00000 0.00000 8374 41 43 0 0 0 999 V2000 -4.4276 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4379 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8414 1.7724 0.0000 N 0 0 0 0 0 0 0 0 0 -5.0172 1.7724 0.0000 N 0 0 0 0 0 0 0 0 0 -3.8552 0.4207 0.0000 N 0 0 0 0 0 0 0 0 0 -5.0172 0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2621 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6035 1.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2621 0.7586 0.0000 C 0 0 3 0 0 0 0 0 0 -5.6035 0.7586 0.0000 N 0 0 0 0 0 0 0 0 0 -5.0172 -0.2517 0.0000 O 0 0 0 0 0 0 0 0 0 -6.1828 1.7724 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6759 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1000 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5103 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5138 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9241 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9310 -0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3414 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3448 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0.2379 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0.8310 -0.2724 0.0000 N 0 0 0 0 0 0 0 0 0 0.2379 -1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 1.4103 -0.6138 0.0000 C 0 0 3 0 0 0 0 0 0 2.0000 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 1.4069 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 2.5862 -0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0.8241 -1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 1.9897 -1.6310 0.0000 O 0 0 0 0 0 0 0 0 0 3.1655 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 3.7448 -0.6069 0.0000 N 0 0 0 0 0 0 0 0 0 3.1586 0.3966 0.0000 O 0 0 0 0 0 0 0 0 0 4.3310 -0.2621 0.0000 C 0 0 3 0 0 0 0 0 0 4.9207 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 4.3241 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 4.9241 -1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 3.7379 0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 4.9069 0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 5.5103 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 5.5207 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 6.0931 -1.2655 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 6 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 19 2 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 36 1 0 0 0 35 37 1 0 0 0 35 38 2 0 0 0 36 39 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 19 20 1 0 0 0 M END > HMDB06825 > Tetrahydrofolyl-[Glu](2) > SMP00005 $$$$ ACD/Labs11230911362D 38 38 0 0 1 0 0 0 0 0 1 V2000 18.9007 -9.3531 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.2307 -16.2640 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.9057 -15.1122 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.8907 -13.9603 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2357 -10.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8957 -15.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2357 -15.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2257 -12.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9057 -12.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8957 -10.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5657 -8.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7488 -8.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0788 -15.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3825 -16.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9057 -13.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9057 -16.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7388 -14.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0425 -13.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0525 -10.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5657 -17.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5757 -15.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5557 -15.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8957 -3.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8907 -4.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2307 -13.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9007 -13.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8957 -12.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9007 -11.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2357 -12.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2307 -11.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8957 -8.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5607 -7.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8957 -5.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5607 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8907 -7.0495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8857 -8.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8907 -9.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5557 -8.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 19 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 22 2 0 0 0 0 28 5 1 1 0 0 0 25 6 1 6 0 0 0 26 7 1 1 0 0 0 27 8 1 1 0 0 0 29 9 1 1 0 0 0 30 10 1 6 0 0 0 11 31 1 0 0 0 0 23 34 1 0 0 0 0 24 34 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 35 32 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 35 38 1 0 0 0 0 M END > HMDB04249 > Phosphatidylinositol-3,4,5-trisphosphate > SMP00011 $$$$ Untitled Document-2 ChemDraw08230711042D 23 22 0 0 0 0 0 0 0 0999 V2000 2.1434 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8563 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.2062 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2868 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 12 21 2 0 0 0 19 22 1 0 0 0 15 23 1 0 0 0 1 12 1 0 0 0 M END > HMDB06202 > 4,8 dimethylnonanoyl carnitine > SMP00030 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 353 21 22 0 1 0 999 V2000 0.4241 -0.0586 0.0000 C 0 0 2 0 0 0 0 0 0 1.2138 0.2034 0.0000 N 0 0 3 0 0 0 0 0 0 -0.2207 0.4172 0.0000 O 0 0 0 0 0 0 0 0 0 0.1793 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 1.8345 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 1.3862 1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8966 -0.0793 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6483 -0.8690 0.0000 C 0 0 1 0 0 0 0 0 0 2.6276 -0.0897 0.0000 N 0 0 0 0 0 0 0 0 0 1.6724 -1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 2.1690 1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6828 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1379 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 2.7931 0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 2.3310 2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2966 -0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 3.5828 0.9793 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1207 -0.3759 0.0000 P 0 0 3 0 0 0 0 0 0 -3.1276 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9483 -0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1276 0.4517 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 6 11 2 0 0 0 7 12 1 1 0 0 8 13 1 6 0 0 9 14 1 0 0 0 11 15 1 0 0 0 12 16 1 0 0 0 14 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 2 0 0 0 7 8 1 0 0 0 11 14 1 0 0 0 M END > HMDB01227 > 5-Thymidylic acid > SMP00046 $$$$ ACD/Labs01190914062D 4 3 0 0 0 0 0 0 0 0 1 V2000 23.2520 -15.0882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 19.7949 -15.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0996 -15.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9473 -15.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 M END > HMDB02991 > Cysteamine > SMP00021 $$$$ ACD/Labs08050810272D 25 25 0 0 1 0 0 0 0 0 1 V2000 20.8807 -9.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0325 -8.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8807 -10.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7289 -8.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1844 -9.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0325 -7.2344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0325 -11.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7289 -7.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5771 -9.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1844 -10.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3362 -8.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1844 -6.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6975 -12.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3676 -12.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5771 -6.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8807 -6.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3362 -7.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1844 -5.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0325 -13.5280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0275 -12.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5771 -5.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4253 -4.5744 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.0903 -3.4226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2735 -3.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7603 -5.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 4 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 7 10 1 0 0 0 0 M END > HMDB06268 > N-Acetylneuraminate 9-phosphate > SMP00045 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 635 20 20 0 1 0 999 V2000 0.5345 -0.0724 0.0000 C 0 0 1 0 0 0 0 0 0 0.3034 -0.7690 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0931 0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 1.4310 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0.8034 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4552 -0.7690 0.0000 C 0 0 1 0 0 0 0 0 0 0.7483 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6966 -0.0552 0.0000 C 0 0 1 0 0 0 0 0 0 2.2724 -0.4000 0.0000 P 0 0 3 0 0 0 0 0 0 1.4034 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8862 -1.3862 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4069 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 3.0207 -0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 2.3379 0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 2.2724 -1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5690 0.9034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3207 0.9069 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0690 0.9069 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3241 0.1586 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3172 1.6586 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 1 1 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 6 0 0 8 12 1 1 0 0 9 13 1 0 0 0 9 14 1 0 0 0 9 15 2 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 2 0 0 0 6 8 1 0 0 0 M END > HMDB01047 > D-Fructose 2,6-bisphosphate > SMP00064 $$$$ ACD/Labs03190816132D 22 22 0 0 0 0 0 0 0 0 1 V2000 12.5048 -24.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5048 -26.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6565 -26.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8083 -26.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8083 -24.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6565 -24.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9561 -24.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8083 -23.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6565 -28.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9561 -26.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1039 -26.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2517 -26.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3995 -26.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5473 -26.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6952 -26.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8430 -26.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9908 -26.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1386 -26.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2517 -28.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8430 -28.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2864 -26.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1386 -28.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 M END > HMDB01358 > Retinal > SMP00074; SMP00336 $$$$ ACD/Labs07280911432D 31 34 0 0 1 0 0 0 0 0 1 V2000 13.8114 -10.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9632 -10.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1151 -10.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1151 -8.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9632 -8.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8114 -8.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2669 -10.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4187 -10.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4187 -8.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2669 -8.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5705 -8.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5705 -6.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4187 -6.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2669 -6.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8354 -8.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6172 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8354 -6.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8034 -5.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2464 -5.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5473 -4.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1151 -7.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4373 -5.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7382 -5.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6282 -6.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3564 -4.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9291 -6.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2172 -7.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5705 -10.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6596 -10.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8190 -7.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3401 -4.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 8 28 1 6 0 0 0 1 29 2 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 M END > HMDB12458 > 7 alpha-Hydroxy-3-oxo-4-cholestenoate > SMP00035 $$$$ ACD/Labs07250616312D 48 52 0 0 0 0 0 0 0 0 1 V2000 22.4364 -14.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7661 -13.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3907 -12.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7009 -12.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5389 -13.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8643 -13.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3214 -11.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7023 -14.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0847 -11.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8964 -12.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7135 -13.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4033 -13.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7787 -12.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7385 -11.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7330 -14.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4685 -12.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5404 -10.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5612 -9.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3631 -8.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1139 -7.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3839 -7.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4033 -16.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7135 -16.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7787 -17.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4685 -17.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6305 -16.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3051 -16.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8480 -17.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4671 -15.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0847 -18.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8964 -17.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7385 -18.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5404 -19.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2273 -17.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4406 -16.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4309 -18.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3907 -17.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7661 -16.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6594 -19.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6234 -20.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8367 -21.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0860 -22.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8007 -22.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7009 -17.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4406 -13.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2273 -12.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4309 -11.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6594 -10.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 14 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 15 12 1 0 0 0 0 14 13 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 2 0 0 0 0 21 19 1 0 0 0 0 23 22 1 0 0 0 0 24 22 2 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 27 1 0 0 0 0 15 22 1 0 0 0 0 31 30 1 0 0 0 0 32 31 2 0 0 0 0 33 32 1 0 0 0 0 24 32 1 0 0 0 0 36 34 2 0 0 0 0 35 34 1 0 0 0 0 38 35 1 0 0 0 0 39 36 1 0 0 0 0 38 37 2 0 0 0 0 44 37 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 2 0 0 0 0 43 41 1 0 0 0 0 30 34 1 0 0 0 0 36 37 1 0 0 0 0 1 38 1 0 0 0 0 46 45 1 0 0 0 0 47 46 2 0 0 0 0 48 47 1 0 0 0 0 2 45 1 0 0 0 0 3 47 1 0 0 0 0 9 46 1 0 0 0 0 23 31 1 0 0 0 0 M END > HMDB02158 > Coproporphyrinogen I > SMP00024 $$$$ ACD/Labs09030815142D 48 47 0 0 1 0 0 0 0 0 1 V2000 30.0774 -9.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9891 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9007 -9.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1658 -10.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8123 -10.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1398 -11.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2541 -9.7443 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.6258 -8.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8825 -10.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3425 -9.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4308 -9.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5192 -9.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6076 -9.7443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9366 -11.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3835 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5353 -9.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8389 -9.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9907 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1425 -9.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2943 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4461 -9.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5979 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7497 -9.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9015 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0533 -9.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2051 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3569 -9.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5087 -10.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6605 -9.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6605 -8.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7110 -11.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8628 -12.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0146 -11.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1664 -12.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3182 -11.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4700 -12.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6218 -11.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7736 -12.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9254 -11.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0772 -12.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2290 -11.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3808 -12.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5326 -11.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6844 -12.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8362 -11.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9880 -12.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9880 -13.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 7 4 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 2 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 5 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 6 1 0 0 0 0 47 48 2 0 0 0 0 M END > HMDB08923 > PE(16:0/16:0) > SMP00025 $$$$ ACD/Labs01210914572D 33 36 0 0 1 0 0 0 0 0 1 V2000 16.3439 -8.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9999 -9.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4634 -7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1497 -8.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4634 -8.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9999 -10.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2996 -9.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6132 -6.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7631 -4.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9129 -5.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2996 -6.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8500 -11.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6132 -5.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8500 -8.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1497 -7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7631 -8.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1497 -11.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2996 -10.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7631 -7.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0628 -4.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6864 -10.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6864 -9.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9999 -8.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4634 -6.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1304 -5.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5226 -11.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4634 -4.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3763 -4.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2265 -6.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1074 -3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2062 -10.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4976 -10.2548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4517 -11.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 6 2 1 0 0 0 0 14 2 1 0 0 0 0 2 23 1 1 0 0 0 11 3 1 0 0 0 0 8 3 1 0 0 0 0 3 24 1 1 0 0 0 5 3 1 0 0 0 0 7 4 1 0 0 0 0 15 4 1 0 0 0 0 7 5 1 0 0 0 0 16 5 1 0 0 0 0 12 6 1 0 0 0 0 17 6 2 0 0 0 0 18 7 1 0 0 0 0 13 8 1 0 0 0 0 19 8 1 0 0 0 0 13 9 1 0 0 0 0 10 9 1 0 0 0 0 20 10 1 0 0 0 0 15 11 1 0 0 0 0 21 12 1 0 0 0 0 13 27 1 6 0 0 0 22 14 1 0 0 0 0 19 16 1 0 0 0 0 18 17 1 0 0 0 0 25 20 1 0 0 0 0 22 21 1 0 0 0 0 21 26 1 1 0 0 0 28 25 1 0 0 0 0 29 25 1 0 0 0 0 20 30 1 1 0 0 0 4 31 1 6 0 0 0 7 1 1 1 0 0 0 5 32 1 6 0 0 0 18 33 1 6 0 0 0 M END > HMDB11644 > (24R)-Cholest-5-ene-3-beta,7-alpha,24-triol > SMP00035 $$$$ L-Proline.mol ChemDraw06100516032D 8 8 0 0 0 0 0 0 0 0999 V2000 0.8410 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 1 1 6 3 4 1 0 4 5 1 0 5 6 1 0 2 6 1 0 1 7 2 0 1 8 1 0 M END > HMDB00162 > L-Proline > SMP00019; SMP00020; SMP00193; SMP00207; SMP00208; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00360; SMP00361 $$$$ 222 -OEChem-03030813292D 4 3 0 0 0 0 0 0 0999 V2000 2.5369 0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > HMDB00051 > Ammonia > SMP00001; SMP00003; SMP00004; SMP00008; SMP00009; SMP00020; SMP00036; SMP00059; SMP00072; SMP00127; SMP00205; SMP00207; SMP00339; SMP00357 $$$$ ACD/Labs11190811302D 11 10 0 0 0 0 0 0 0 0 1 V2000 25.4195 -5.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9905 -4.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2774 -4.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5630 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8484 -5.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4195 -4.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 -4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 -4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5630 -4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8484 -4.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 10 11 1 0 0 0 0 M END > HMDB02070 > 4-Hydroxy-2-oxoglutaric acid > SMP00020; SMP00207 $$$$ ACD/Labs11170816142D 24 24 0 0 1 0 0 0 0 0 1 V2000 19.0391 -13.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4831 -15.7925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1661 -19.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5951 -19.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4516 -14.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6266 -14.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1661 -14.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9122 -14.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1977 -14.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4831 -14.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8807 -14.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7687 -14.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0542 -14.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3398 -14.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5951 -14.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6252 -14.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5951 -15.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9107 -14.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3096 -16.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5951 -17.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3096 -17.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5951 -18.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8807 -18.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8807 -19.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 10 2 1 1 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > HMDB05050 > 15H-11,12-EETA > SMP00075 $$$$ ACD/Labs0704071111 16 16 0 0 1 0 0 0 0 0 1 V2000 30.1038 -6.4505 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.8002 -7.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8002 -11.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1038 -7.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4965 -10.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1038 -10.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4965 -6.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4339 -6.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1038 -5.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7738 -6.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8002 -10.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6484 -9.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9521 -9.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6484 -8.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9521 -8.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4965 -7.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 11 3 1 1 0 0 0 4 15 1 0 0 0 0 12 5 1 6 0 0 0 13 6 1 1 0 0 0 7 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 1 0 0 0 M END > HMDB06330 > D-Mannose 1-phosphate > SMP00064 $$$$ Tryptophan.mol ChemDraw06070514262D 12 13 0 0 0 0 0 0 0 0999 V2000 -2.2339 -0.9841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 -0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 0.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 1.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 4 12 1 0 0 0 7 12 1 0 0 0 M END > HMDB00303 > Tryptamine > SMP00063 $$$$ 644102 -OEChem-04220913452D 9 8 0 0 0 0 0 0 0999 V2000 2.8660 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3660 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0981 0.8660 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3660 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 M CHG 4 4 -1 5 -1 6 -1 7 -1 M END $$$$ > HMDB00250 > Pyrophosphate > SMP00019; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ ACD/Labs0618071114 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 32 32 0 0 1 M V30 BEGIN ATOM M V30 1 P 30.9746 -22.548 0 0 M V30 2 P 33.6346 -19.0926 0 0 M V30 3 P 25.6546 -22.548 0 0 M V30 4 P 23.2163 -19.0926 0 0 M V30 5 P 29.6446 -15.5698 0 0 M V30 6 O 29.6446 -22.548 0 0 M V30 7 O 26.9846 -22.548 0 0 M V30 8 O 32.9696 -20.2444 0 0 M V30 9 O 30.3096 -16.7216 0 0 M V30 10 O 23.8813 -20.2444 0 0 M V30 11 O 30.9746 -21.218 0 0 M V30 12 O 32.3046 -22.548 0 0 M V30 13 O 25.6546 -21.218 0 0 M V30 14 O 24.3246 -22.548 0 0 M V30 15 O 34.2996 -17.9408 0 0 M V30 16 O 32.4828 -18.4276 0 0 M V30 17 O 22.5513 -17.9408 0 0 M V30 18 O 24.3681 -18.4276 0 0 M V30 19 O 28.9796 -14.418 0 0 M V30 20 O 28.4928 -16.2348 0 0 M V30 21 O 26.9846 -17.9408 0 0 M V30 22 O 30.9746 -23.878 0 0 M V30 23 O 34.7864 -19.7576 0 0 M V30 24 O 25.6546 -23.878 0 0 M V30 25 O 30.7964 -14.9048 0 0 M V30 26 O 22.0645 -19.7576 0 0 M V30 27 C 28.9796 -21.3962 0 0 M V30 28 C 27.6496 -21.3962 0 0 M V30 29 C 29.6446 -20.2444 0 0 M V30 30 C 26.9846 -20.2444 0 0 M V30 31 C 28.9796 -19.0926 0 0 M V30 32 C 27.6496 -19.0926 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 6 M V30 2 1 1 11 M V30 3 1 1 12 M V30 4 2 1 22 M V30 5 1 2 8 M V30 6 1 2 15 M V30 7 1 2 16 M V30 8 2 2 23 M V30 9 1 3 7 M V30 10 1 3 13 M V30 11 1 3 14 M V30 12 2 3 24 M V30 13 1 4 10 M V30 14 1 4 17 M V30 15 1 4 18 M V30 16 2 4 26 M V30 17 1 5 9 M V30 18 1 5 19 M V30 19 1 5 20 M V30 20 2 5 25 M V30 21 1 27 6 CFG=1 M V30 22 1 28 7 CFG=3 M V30 23 1 29 8 CFG=3 M V30 24 1 31 9 CFG=1 M V30 25 1 30 10 CFG=1 M V30 26 1 32 21 CFG=1 M V30 27 1 27 28 M V30 28 1 27 29 M V30 29 1 28 30 M V30 30 1 29 31 M V30 31 1 30 32 M V30 32 1 31 32 M V30 END BOND M V30 END CTAB M END > HMDB03529 > Inositol 1,3,4,5,6-pentakisphosphate > SMP00011 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 555 22 25 0 1 0 999 V2000 0.6586 0.5828 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1000 0.3379 0.0000 C 0 0 1 0 0 0 0 0 0 1.2897 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0.9414 1.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3517 -0.4000 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7724 0.8414 0.0000 O 0 0 0 0 0 0 0 0 0 2.0172 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 1.3690 -0.6897 0.0000 N 0 0 0 0 0 0 0 0 0 1.7966 1.4034 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1690 -0.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0.0345 -1.0724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4207 0.3724 0.0000 C 0 0 1 0 0 0 0 0 0 2.7552 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 2.1483 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7517 -0.9793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2069 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 2.8517 -0.5172 0.0000 N 0 0 0 0 0 0 0 0 0 3.4069 0.8448 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6483 -0.7276 0.0000 P 0 0 3 0 0 0 0 0 0 -2.8207 0.0793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6552 -1.5552 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3690 -0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 19 20 1 0 0 0 M END > HMDB00058 > Cyclic AMP > SMP00050; SMP00083; SMP00084; SMP00087; SMP00096; SMP00106; SMP00116; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00296; SMP00297; SMP00298; SMP00299; SMP00300; SMP00301; SMP00302; SMP00303; SMP00304; SMP00305; SMP00306; SMP00307; SMP00309; SMP00310; SMP00311; SMP00312; SMP00320; SMP00321; SMP00322; SMP00333; SMP00335; SMP00338; SMP00343; SMP00354; SMP00366; SMP00367; SMP00368; SMP00391 $$$$ Tetradecanedioic acid.mol ChemDraw06070515032D 24 27 0 0 0 0 0 0 0 0999 V2000 -2.0637 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -0.9323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 2 0 0 0 1 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 1 0 0 13 15 1 0 0 0 10 15 1 0 0 0 15 16 1 1 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 9 19 1 0 0 0 19 20 1 0 0 0 3 20 1 0 0 0 6 20 1 0 0 0 20 21 1 1 0 0 19 22 1 6 0 0 9 23 1 1 0 0 10 24 1 6 0 0 M END > HMDB00234 > Testosterone > SMP00068 $$$$ ISISHOST03240423112D 1 1.00000 0.00000 4346 36 39 0 1 0 999 V2000 -0.9414 -0.7966 0.0000 C 0 0 3 0 0 0 0 0 0 -0.2759 -0.4069 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6035 -0.4138 0.0000 C 0 0 3 0 0 0 0 0 0 -0.9379 -1.5621 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2724 0.3621 0.0000 C 0 0 3 0 0 0 0 0 0 1.0552 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2621 -0.8000 0.0000 C 0 0 3 0 0 0 0 0 0 -1.6103 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6000 -1.9379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2862 -1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3931 0.7448 0.0000 C 0 0 3 0 0 0 0 0 0 -0.9448 0.7414 0.0000 C 0 0 2 0 0 0 0 0 0 -0.2966 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 1.0552 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2621 -1.5586 0.0000 C 0 0 2 0 0 0 0 0 0 -2.9207 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2655 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0.3966 1.4931 0.0000 C 0 0 3 0 0 0 0 0 0 -1.4828 1.2759 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9207 -1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5690 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0448 1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2517 1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5690 -1.5586 0.0000 C 0 0 1 0 0 0 0 0 0 1.6931 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2207 -1.9310 0.0000 O 0 0 0 0 0 0 0 0 0 2.3448 1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 2.9931 1.4862 0.0000 N 0 0 0 0 0 0 0 0 0 2.3483 2.6138 0.0000 O 0 0 0 0 0 0 0 0 0 2.9897 0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 3.6379 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 3.6345 -0.3931 0.0000 S 0 0 3 0 0 0 0 0 0 2.8862 -0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 3.6345 -1.1379 0.0000 O 0 0 0 0 0 0 0 0 0 4.3862 -0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2655 -2.3103 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 1 6 0 0 5 11 1 0 0 0 5 12 1 0 0 0 5 13 1 0 0 0 6 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 11 18 1 0 0 0 12 19 1 6 0 0 15 20 1 0 0 0 16 21 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 20 24 1 0 0 0 22 25 1 0 0 0 24 26 1 6 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 32 35 2 0 0 0 8 12 1 0 0 0 9 15 1 0 0 0 11 14 1 0 0 0 21 24 1 0 0 0 15 36 1 1 0 0 M END > HMDB00036 > Taurocholic acid > SMP00035 $$$$ Untitled Document-4 ChemDraw05140714372D 29 32 0 0 0 0 0 0 0 0999 V2000 -2.8930 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 1.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 0.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -1.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 2 18 2 0 14 19 2 0 17 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 12 24 1 1 9 25 1 1 5 26 1 1 10 27 1 6 17 28 1 6 11 29 1 6 M END > HMDB02802 > Cortisone > SMP00130; SMP00383 $$$$ Fructose-6-phosphate.mol ChemDraw06100516052D 16 15 0 0 0 0 0 0 0 0999 V2000 -2.8322 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 0.7145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 1 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 1 7 9 1 0 10 11 2 0 3 10 1 0 2 10 1 0 12 13 2 0 12 14 1 0 12 15 1 0 12 16 1 0 9 14 1 0 M END > HMDB00124 > Fructose 6-phosphate > SMP00031; SMP00040; SMP00045; SMP00064; SMP00128 $$$$ Orotic acid.mol ChemDraw06130516332D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.0313 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 2 9 2 0 1 10 2 0 1 11 1 0 M END > HMDB00226 > Orotic acid > SMP00046; SMP00205; SMP00219 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 582 9 8 0 1 0 999 V2000 -0.3172 -0.0931 0.0000 C 0 0 1 0 0 0 0 0 0 0.3966 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0310 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3172 -0.9172 0.0000 N 0 0 0 0 0 0 0 0 0 1.1103 -0.0931 0.0000 S 0 0 3 0 0 0 0 0 0 -1.7448 -0.0931 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0310 1.1448 0.0000 O 0 0 0 0 0 0 0 0 0 1.8276 0.3207 0.0000 O 0 0 0 0 0 0 0 0 0 1.1103 -0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 2 0 0 0 5 8 2 0 0 0 5 9 2 0 0 0 M END > HMDB00996 > 3-Sulfinoalanine > SMP00013; SMP00021 $$$$ 6398963 Marvin 01100813062D 12 11 0 0 1 0 999 V2000 2.3645 -0.2063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.2063 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 M CHG 1 4 -1 M END > HMDB01405 > 3-Sulfinylpyruvic acid > SMP00013 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 128 23 25 0 1 0 999 V2000 1.6931 0.4586 0.0000 N 0 0 3 0 0 0 0 0 0 0.9724 0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 1.1276 -0.6448 0.0000 C 0 0 2 0 0 0 0 0 0 2.1345 1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0.9724 1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0.3172 0.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0.5138 -0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0.9000 -1.3448 0.0000 C 0 0 1 0 0 0 0 0 0 1.6965 1.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0.3172 1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3345 0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1000 -0.6310 0.0000 C 0 0 1 0 0 0 0 0 0 0.1414 -1.3448 0.0000 C 0 0 1 0 0 0 0 0 0 1.3448 -1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3345 1.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0.3138 2.5724 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8034 -0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2897 -1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3621 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1172 -0.7379 0.0000 P 0 0 3 0 0 0 0 0 0 -2.8655 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1172 0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1207 -1.4862 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 1 0 0 0 10 16 2 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M END > HMDB00175 > Inosinic acid > SMP00050 $$$$ ACD/Labs01190910362D 9 8 0 0 0 0 0 0 0 0 1 V2000 21.3089 -17.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7378 -16.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0234 -15.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8799 -16.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5945 -16.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1654 -16.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8799 -17.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3089 -16.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0234 -16.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > HMDB00695 > Ketoleucine > SMP00032; SMP00199 $$$$ ISISHOST03240423162D 1 1.00000 0.00000 6137 10 10 0 0 0 999 V2000 -0.2862 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0069 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0.4310 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2862 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0069 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.4310 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2862 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 2.0690 0.0000 O 0 0 0 0 0 0 0 0 0 1.1483 0.8310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 5 8 2 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 6 8 1 0 0 0 M END > HMDB00209 > HMDB00209 > SMP00206 $$$$ HMDB03553.mol ChemDraw05160713482D 45 48 0 0 0 0 0 0 0 0999 V2000 -4.5250 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5256 -1.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -0.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 0.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 2.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 0.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1062 1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 -0.2054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 -1.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8115 -2.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3812 2.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -1.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -1.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 -0.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 1.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 0.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -0.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 0.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 2.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -0.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 2.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -2.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 1.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 2.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -3.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 1 24 1 6 2 25 1 6 3 26 1 6 8 27 1 6 7 28 1 6 12 29 1 6 14 30 1 6 16 31 1 6 17 32 1 6 21 32 1 6 22 33 1 6 19 34 1 6 6 35 1 1 5 36 1 1 10 37 1 1 11 38 1 1 13 39 1 1 23 40 1 1 15 41 1 1 27 36 1 0 39 37 1 0 21 42 1 1 42 43 1 0 34 44 1 0 26 45 1 0 M END > HMDB03553 > Stachyose > SMP00043 $$$$ ACD/Labs11250813262D 24 27 0 0 1 0 0 0 0 0 1 V2000 27.2441 -10.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8480 -13.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2973 -12.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2973 -11.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5829 -12.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8683 -12.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1176 -12.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5829 -10.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8683 -11.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0779 -11.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0779 -12.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5961 -13.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5594 -11.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1110 -13.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8552 -13.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2973 -10.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3530 -12.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1239 -11.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5709 -12.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3393 -13.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5640 -13.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3220 -12.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0667 -13.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5301 -11.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 1 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 1 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 1 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 6 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 1 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 M END > HMDB03959 > 19-Oxotestosterone > SMP00068 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1185 17 17 0 1 0 999 V2000 1.3724 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 1.9828 0.6517 0.0000 N 0 0 3 0 0 0 0 0 0 1.6069 -0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0.0103 0.0655 0.0000 C 0 0 2 0 0 0 0 0 0 2.5862 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 1.9759 1.5345 0.0000 C 0 0 0 0 0 0 0 0 0 2.3586 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9069 0.4310 0.0000 N 0 0 0 0 0 0 0 0 0 0.0103 -0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5552 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 -1.0621 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6414 -1.0621 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2069 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5552 -0.6931 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8552 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5034 0.4310 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 1 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 11 14 1 0 0 0 11 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 6 8 2 0 0 0 M END > HMDB00194 > Anserine > SMP00007 $$$$ ACD/Labs01190916042D 5 4 0 0 0 0 0 0 0 0 1 V2000 26.5382 -5.3421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9937 -6.0071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6901 -6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8419 -5.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6901 -7.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > HMDB01881 > Propylene glycol > SMP00060; SMP00196 $$$$ ACD/Labs01280914132D 16 16 0 0 1 0 0 0 0 0 1 V2000 21.5879 -4.9172 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.4361 -5.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7397 -6.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1323 -6.9122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7397 -9.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1323 -9.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4361 -10.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7397 -4.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9229 -3.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2529 -6.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4361 -6.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5879 -7.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2843 -7.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5879 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2843 -8.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4361 -9.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 12 3 1 1 0 0 0 13 4 1 6 0 0 0 14 5 1 1 0 0 0 15 6 1 1 0 0 0 7 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > HMDB06814 > 1D-myo-Inositol 3-phosphate > SMP00011 $$$$ ACD/Labs10170810032D 18 17 0 0 1 0 0 0 0 0 1 V2000 7.2042 -13.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 -12.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5065 -13.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6803 -13.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8087 -13.7455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9826 -13.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1110 -13.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2849 -13.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4133 -13.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5872 -13.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7156 -13.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8894 -13.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0179 -14.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4610 -14.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7257 -11.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3303 -11.8696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.1917 -13.4348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9725 -15.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 3 1 1 0 0 0 15 4 2 0 0 0 0 16 8 1 0 0 0 0 17 13 1 0 0 0 0 18 13 2 0 0 0 0 M END > HMDB06869 > S-(2-Methylbutanoyl)-dihydrolipoamide > SMP00032 $$$$ ACD/Labs06190910242D 23 24 0 0 0 0 0 0 0 0 1 V2000 14.6281 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6281 -20.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4762 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4762 -20.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3244 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3244 -20.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7070 -17.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5819 -17.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7799 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9317 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0835 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2354 -18.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3872 -18.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5390 -18.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6908 -18.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8426 -18.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9944 -18.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1462 -18.8203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6908 -16.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0835 -16.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7799 -20.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9945 -16.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7799 -19.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 15 1 0 0 0 0 20 11 1 0 0 0 0 21 2 1 0 0 0 0 22 17 2 0 0 0 0 23 2 1 0 0 0 0 8 1 1 0 0 0 0 M END > HMDB12451 > all-trans-5,6-Epoxyretinoic acid > SMP00074 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 10 48 50 0 1 0 999 V2000 1.5207 2.5759 0.0000 N 0 0 3 0 0 0 0 0 0 1.2103 1.2724 0.0000 C 0 0 2 0 0 0 0 0 0 0.2103 2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 1.5241 3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0.5897 1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0.9828 0.5655 0.0000 C 0 0 1 0 0 0 0 0 0 0.2103 3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4483 2.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0.8690 3.7138 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0207 1.2828 0.0000 C 0 0 1 0 0 0 0 0 0 0.2172 0.5655 0.0000 C 0 0 1 0 0 0 0 0 0 1.4241 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4483 3.7069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0966 2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7207 1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1655 0.0276 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0966 3.3310 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4483 4.4586 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7483 1.0172 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9621 0.0345 0.0000 P 0 0 3 0 0 0 0 0 0 -2.9448 1.0035 0.0000 P 0 0 3 0 0 0 0 0 0 -0.9069 0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6965 0.0172 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9690 -0.7207 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9448 -0.5828 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9379 1.7621 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6966 1.0172 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9414 -2.1138 0.0000 P 0 0 3 0 0 0 0 0 0 -2.1586 -2.0966 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9517 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6931 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5138 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8621 -2.0966 0.0000 C 0 0 3 0 0 0 0 0 0 -0.2138 -1.7241 0.0000 C 0 0 3 0 0 0 0 0 0 -0.8724 -2.7655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8793 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0.4379 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2138 -0.9724 0.0000 O 0 0 0 0 0 0 0 0 0 1.0862 -1.7241 0.0000 N 0 0 0 0 0 0 0 0 0 0.4379 -2.8483 0.0000 O 0 0 0 0 0 0 0 0 0 1.7345 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 2.3862 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 3.0345 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 3.6828 -1.7241 0.0000 N 0 0 0 0 0 0 0 0 0 3.0345 -2.8483 0.0000 O 0 0 0 0 0 0 0 0 0 4.3345 -2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 4.9828 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 5.6310 -2.0966 0.0000 S 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01423 > Coenzyme A > SMP00007; SMP00027; SMP00030; SMP00035; SMP00051; SMP00052; SMP00057; SMP00071; SMP00073; SMP00126; SMP00391 $$$$ ACD/Labs11210819072D 22 22 0 0 1 0 0 0 0 0 1 V2000 13.5282 -10.1739 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.5600 -9.9190 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5721 -9.1120 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.1518 -10.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6997 -10.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0492 -12.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2544 -12.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7754 -10.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3567 -9.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7213 -10.3455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3352 -10.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3446 -9.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3050 -9.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8150 -10.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7874 -8.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8270 -8.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3171 -9.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5643 -12.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8192 -11.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7393 -12.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4844 -11.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6039 -10.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 21 5 1 1 0 0 0 18 6 1 1 0 0 0 20 7 1 1 0 0 0 8 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 6 0 0 0 20 21 1 0 0 0 0 M END > HMDB00280 > Phosphoribosyl pyrophosphate > SMP00031; SMP00046; SMP00050 $$$$ ISISHOST03240423062D 1 1.00000 0.00000 2350 9 8 0 0 0 999 V2000 1.5241 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0.8724 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 1.5207 -0.7138 0.0000 O 0 0 0 0 0 0 0 0 0 2.1724 0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0.2241 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6448 0.4241 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6759 -0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3241 0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6724 -0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 M END > HMDB00026 > Ureidopropionic acid > SMP00007; SMP00046; SMP00172; SMP00178 $$$$ ACD/Labs0116081919 22 21 0 0 0 0 0 0 0 0 1 V2000 23.8956 -5.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1994 -5.5417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1994 -8.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0474 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1994 -9.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5029 -8.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1994 -12.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8065 -9.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5029 -13.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8065 -12.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3511 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0474 -6.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0474 -10.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6545 -7.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0474 -11.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8065 -8.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1994 -13.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9584 -10.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3511 -14.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9584 -11.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6545 -14.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8065 -13.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 21 22 2 0 0 0 0 M END > HMDB01999 > Eicosapentaenoic acid > SMP00018 $$$$ ACD/Labs10100812402D 17 17 0 0 0 0 0 0 0 0 1 V2000 14.2026 -12.1284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2026 -13.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0506 -11.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0506 -14.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8988 -12.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8988 -13.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3543 -14.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3544 -11.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0506 -10.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7470 -14.1234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8988 -16.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7470 -15.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7533 -16.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5925 -10.9883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5925 -9.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 -8.5183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -8.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 2 0 0 0 0 1 2 1 0 0 0 0 3 9 2 0 0 0 0 1 8 1 0 0 0 0 6 4 1 0 0 0 0 10 6 1 0 0 0 0 12 11 2 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 5 14 1 0 0 0 0 M END > HMDB11105 > 5-Acetylamino-6-formylamino-3-methyluracil > SMP00028 $$$$ ACD/Labs12180812572D 14 14 0 0 0 0 0 0 0 0 1 V2000 25.7272 -10.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1561 -13.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0128 -10.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4417 -11.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7272 -13.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2982 -11.4178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2982 -13.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0128 -11.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0128 -12.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7272 -11.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4417 -12.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1561 -11.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2982 -10.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5837 -10.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 13 14 1 0 0 0 0 M END > HMDB04400 > 5-Acetylamino-6-amino-3-methyluracil > SMP00028 $$$$ Untitled Document-1 ChemDraw06070513212D 14 13 0 0 0 0 0 0 0 0999 V2000 2.8579 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 -0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 4 1 1 0 0 3 5 1 0 0 0 5 6 1 1 0 0 5 7 1 0 0 0 8 9 2 0 0 0 3 8 1 0 0 0 2 8 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 7 12 1 0 0 0 M END > HMDB00868 > Xylulose 5-phosphate > SMP00031 $$$$ ACD/Labs01190914022D 34 36 0 0 0 0 0 0 0 0 1 V2000 26.2410 -14.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3847 -14.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5267 -12.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2426 -20.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8137 -18.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6716 -23.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5282 -20.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8137 -19.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2426 -21.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9571 -22.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0991 -17.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5282 -19.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9571 -22.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0991 -17.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3847 -16.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6702 -14.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9571 -20.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5282 -17.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6716 -24.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3861 -22.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5267 -13.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0991 -15.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9558 -14.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2412 -13.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3847 -15.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6702 -15.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6702 -13.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2412 -13.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6702 -13.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9558 -12.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4210 -12.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9425 -11.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4276 -11.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6833 -11.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 27 2 0 0 0 0 3 28 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 16 26 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 3 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 M END > HMDB02972 > Vitamin K1 2,3-epoxide > SMP00268; SMP00269; SMP00270; SMP00271 $$$$ ACD/Labs11190815592D 37 40 0 0 1 0 0 0 0 0 1 V2000 23.4325 -13.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1650 -16.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7427 -16.8337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7145 -11.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2291 -13.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3563 -11.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0363 -13.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0999 -12.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2927 -12.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5428 -12.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8054 -10.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1921 -13.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0188 -14.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1921 -14.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0124 -15.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4776 -13.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4909 -16.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4588 -16.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9727 -14.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4776 -15.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7632 -15.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0057 -16.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1921 -15.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7632 -14.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7500 -16.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2340 -16.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2477 -15.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4657 -15.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4542 -14.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9727 -15.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1636 -11.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7149 -13.9617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.1194 -16.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4699 -14.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0083 -17.0780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7354 -15.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.4199 -10.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 1 1 6 0 0 0 17 2 1 6 0 0 0 18 3 1 6 0 0 0 4 31 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 6 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 14 12 1 1 0 0 0 15 13 1 1 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 32 1 6 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 33 1 1 0 0 0 21 24 1 0 0 0 0 21 34 1 6 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 35 1 1 0 0 0 23 30 1 0 0 0 0 23 36 1 6 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 37 1 0 0 0 0 M END > HMDB03533 > 3a,7a,12a-Trihydroxy-5b-cholestan-26-al > SMP00035 $$$$ ACD/Labs03260816092D 32 32 0 0 1 0 0 0 0 0 1 V2000 24.7097 -14.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7097 -16.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5588 -16.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8616 -16.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8616 -18.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0134 -18.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0134 -20.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8616 -20.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1653 -20.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1653 -22.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3171 -22.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3171 -24.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1653 -24.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 -24.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6199 -24.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7717 -24.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9236 -24.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0754 -24.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0754 -26.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2273 -24.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2273 -22.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3782 -22.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3782 -20.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5300 -20.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2273 -20.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0754 -20.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9236 -20.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9236 -21.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9236 -18.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7717 -19.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6199 -18.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6199 -20.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > HMDB01188 > (S)-2,3-Epoxysqualene > SMP00023; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131 $$$$ ISISHOST03240423082D 1 1.00000 0.00000 2869 48 52 0 0 0 999 V2000 -0.5690 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3862 -1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2759 -1.0828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0793 -0.7034 0.0000 N 0 0 0 0 0 0 0 0 0 0.2241 -1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8069 -2.3345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4966 -0.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0.4759 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0.6207 -2.3448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4793 -3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0759 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0069 0.1414 0.0000 N 0 0 0 0 0 0 0 0 0 1.3035 -1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9000 -3.6310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1103 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6862 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5690 0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 1.3966 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6448 -3.5759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5690 -4.3035 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7483 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3690 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4103 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 1.8552 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0.8276 0.2483 0.0000 N 0 0 0 0 0 0 0 0 0 -3.9793 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6897 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 1.8517 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 2.4931 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 1.3207 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6586 -0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9000 -1.4690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1310 1.1103 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5379 2.1897 0.0000 C 0 0 0 0 0 0 0 0 0 2.4724 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 3.1517 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 1.0862 1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0.3621 1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0.2310 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9759 2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.7931 -0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0.7034 2.7172 0.0000 C 0 0 0 0 0 0 0 0 0 3.7690 -1.2138 0.0000 O 0 0 0 0 0 0 0 0 0 4.4517 -0.1034 0.0000 O 0 0 0 0 0 0 0 0 0 1.4448 2.5966 0.0000 C 0 0 0 0 0 0 0 0 0 1.9172 3.1793 0.0000 C 0 0 0 0 0 0 0 0 0 2.6586 3.0552 0.0000 O 0 0 0 0 0 0 0 0 0 1.6517 3.8793 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 10 14 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 13 18 1 0 0 0 14 19 1 0 0 0 14 20 2 0 0 0 15 21 1 0 0 0 16 22 1 0 0 0 17 23 1 0 0 0 18 24 2 0 0 0 18 25 1 0 0 0 22 26 1 0 0 0 23 27 1 0 0 0 24 28 1 0 0 0 24 29 1 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 26 32 2 0 0 0 27 33 1 0 0 0 27 34 2 0 0 0 28 35 1 0 0 0 29 36 1 0 0 0 30 37 1 0 0 0 33 38 1 0 0 0 34 39 1 0 0 0 34 40 1 0 0 0 36 41 1 0 0 0 39 42 1 0 0 0 41 43 1 0 0 0 41 44 2 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 46 48 2 0 0 0 5 8 2 0 0 0 15 17 2 0 0 0 28 30 2 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 M END > HMDB01261 > Coproporphyrinogen III > SMP00024; SMP00342; SMP00346 $$$$ ISISHOST03240423102D 1 1.00000 0.00000 3711 9 9 0 0 0 999 V2000 -0.2724 0.1000 0.0000 C 0 0 3 0 0 0 0 0 0 -0.2724 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0.3724 0.4793 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9241 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 1.0207 -0.6483 0.0000 C 0 0 3 0 0 0 0 0 0 1.0207 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9241 1.2241 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5724 0.0931 0.0000 O 0 0 0 0 0 0 0 0 0 1.5517 -1.1793 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 M END > HMDB01369 > Pyrroline hydroxycarboxylic acid > SMP00020; SMP00207 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 616 11 11 0 0 0 999 V2000 -0.0655 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0690 -0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7759 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 1.3724 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0.6448 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4966 0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 1.3655 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2138 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5069 -0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 2.0793 -0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 6 8 2 0 0 0 M END > HMDB00020 > p-Hydroxyphenylacetic acid > SMP00006 $$$$ HMDB00195.mol ChemDraw12100823482D 19 21 0 0 0 0 0 0 0 0999 V2000 3.0342 0.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 1.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 -0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -0.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -1.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -0.2943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -0.9617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 -0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 1.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 1.0828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 6 3 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 13 19 2 0 10 19 1 0 M END > HMDB00195 > Inosine > SMP00050 $$$$ ACD/Labs11220814062D 35 38 0 0 1 0 0 0 0 0 1 V2000 12.9210 -14.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4536 -14.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1307 -8.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4254 -9.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9030 -12.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9030 -12.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1885 -13.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4741 -12.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7233 -13.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6836 -11.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7166 -14.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1885 -11.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4741 -12.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6836 -13.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2018 -14.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1652 -12.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4609 -14.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9586 -12.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9030 -11.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9400 -11.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9449 -14.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7297 -12.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1766 -13.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 -14.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7472 -10.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3890 -10.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0036 -10.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8109 -9.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0671 -9.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5162 -8.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8744 -8.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9773 -13.6036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0814 -12.5556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3765 -11.7210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7193 -14.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 6 0 0 0 24 2 1 6 0 0 0 3 31 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 6 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 1 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 6 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 1 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 34 1 6 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 35 1 1 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 21 24 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > HMDB00359 > 3a,7a-Dihydroxycoprostanic acid > SMP00035 $$$$ HMDB01068.mol ChemDraw05160709452D 18 18 0 0 0 0 0 0 0 0999 V2000 -1.7336 0.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -0.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 0.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 0.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 -1.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 -0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 1.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 1.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 0.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 0.7402 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 0.0281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 6 2 8 1 6 3 9 1 1 4 10 1 1 1 11 1 0 11 12 1 0 7 13 1 0 1 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 15 18 1 0 M END > HMDB01068 > D-Sedoheptulose 7-phosphate > SMP00031 $$$$ 3-Methylcrotonylglycine.mol ChemDraw06080515562D 11 10 0 0 0 0 0 0 0 0999 V2000 1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 1 4 2 0 1 5 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 2 6 1 0 M END > HMDB00459 > 3-Methylcrotonylglycine > SMP00237 $$$$ Galactose 1-phosphate.mol ChemDraw06100516052D 16 16 0 0 0 0 0 0 0 0999 V2000 0.3572 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.6740 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 1.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 6 2 4 1 0 4 5 1 1 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 8 10 1 1 10 11 1 0 1 9 1 0 12 13 2 0 12 14 1 0 12 15 1 0 12 16 1 0 1 16 1 6 M END > HMDB00645 > Galactose 1-phosphate > SMP00010; SMP00043 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 103 21 22 0 1 0 999 V2000 0.4966 0.1207 0.0000 C 0 0 2 0 0 0 0 0 0 1.2862 0.3793 0.0000 N 0 0 3 0 0 0 0 0 0 -0.1483 0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0.2517 -0.6897 0.0000 C 0 0 1 0 0 0 0 0 0 1.9069 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 1.4586 1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8241 0.1000 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5759 -0.6897 0.0000 C 0 0 1 0 0 0 0 0 0 0.7379 -1.3552 0.0000 O 0 0 0 0 0 0 0 0 0 2.7000 0.0897 0.0000 N 0 0 0 0 0 0 0 0 0 1.7448 -0.9793 0.0000 O 0 0 0 0 0 0 0 0 0 2.2414 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6103 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0655 -1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 2.8690 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1966 -0.2207 0.0000 O 0 0 0 0 0 0 0 0 0 3.6552 1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0207 -0.2207 0.0000 P 0 0 3 0 0 0 0 0 0 -3.0276 -1.0448 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8483 -0.2207 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0276 0.6034 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 1 6 0 0 5 10 1 0 0 0 5 11 2 0 0 0 6 12 2 0 0 0 7 13 1 1 0 0 8 14 1 6 0 0 10 15 1 0 0 0 13 16 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 2 0 0 0 7 8 1 0 0 0 12 15 1 0 0 0 M END > HMDB00288 > Uridine 5'-monophosphate > SMP00019; SMP00046; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ Marvin 07210813192D 11 12 0 0 0 0 999 V2000 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 4 11 1 0 0 0 0 1 11 1 0 0 0 0 M END > HMDB06779 > Indole-5,6-quinone > SMP00006 $$$$ ACD/Labs10100811262D 31 33 0 0 1 0 0 0 0 0 1 V2000 16.4283 -14.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8618 -17.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2115 -18.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1064 -14.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1656 -18.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0596 -14.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8415 -13.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0138 -19.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1656 -17.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8415 -15.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0138 -20.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8618 -18.8954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0138 -16.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4305 -19.3064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4305 -17.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9076 -15.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6720 -16.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3942 -13.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6109 -14.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1810 -13.0519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9369 -12.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2102 -15.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1064 -15.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8526 -12.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8560 -14.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5331 -14.9467 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.3959 -13.5929 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 13.7117 -11.5742 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.8517 -10.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4767 -10.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8042 -12.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 1 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 6 0 0 0 7 24 1 6 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 15 1 1 0 0 0 10 23 1 0 0 0 0 17 26 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 20 27 2 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 M END > HMDB11104 > 3-Phosphoadenylylselenate > SMP00029 $$$$ ACD/Labs03190815222D 36 39 0 0 1 0 0 0 0 0 1 V2000 11.4638 -31.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4638 -33.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6156 -33.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7674 -33.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7674 -31.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6156 -31.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9191 -33.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0709 -33.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0709 -31.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9191 -31.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2226 -31.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2226 -29.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0709 -29.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9191 -29.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4875 -31.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2692 -30.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4875 -29.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8970 -28.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0102 -27.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1934 -27.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0803 -28.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3767 -28.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2636 -29.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5600 -29.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8540 -30.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4468 -30.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3612 -28.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0709 -27.8129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7674 -30.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3160 -33.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2187 -33.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7965 -29.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7674 -34.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0709 -30.4727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3612 -32.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9191 -32.4585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 12 27 1 1 0 0 0 13 28 1 6 0 0 0 5 29 1 1 0 0 0 2 30 1 6 0 0 0 8 31 1 6 0 0 0 17 32 1 6 0 0 0 4 33 1 1 0 0 0 9 34 1 1 0 0 0 11 35 1 6 0 0 0 10 36 1 6 0 0 0 M END > HMDB01231 > 27-Deoxy-5b-cyprinol > SMP00035 $$$$ ACD/Labs03180813232D 21 24 0 0 1 0 0 0 0 0 1 V2000 19.8410 -16.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1645 -13.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5116 -19.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5417 -18.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6728 -16.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2717 -15.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7807 -18.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8711 -15.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8109 -17.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9012 -14.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2379 -19.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2680 -19.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9942 -19.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3282 -17.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3583 -16.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0846 -16.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3274 -14.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0545 -17.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1449 -15.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9641 -20.3270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5300 -13.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 1 0 0 0 19 2 1 1 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 14 4 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 16 8 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 17 19 1 0 0 0 0 M END > HMDB00077 > Dehydroepiandrosterone > SMP00068; SMP00356 $$$$ ACD/Labs0620071227 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 12 12 0 0 0 M V30 BEGIN ATOM M V30 1 O 24.4288 -19.9748 0 0 M V30 2 O 22.125 -21.3048 0 0 M V30 3 O 25.5806 -25.9598 0 0 M V30 4 C 25.5806 -23.2998 0 0 M V30 5 C 25.5806 -21.9698 0 0 M V30 6 C 26.7323 -23.9647 0 0 M V30 7 C 24.4288 -21.3048 0 0 M V30 8 C 24.4288 -23.9647 0 0 M V30 9 C 23.2769 -21.9698 0 0 M V30 10 C 23.2769 -23.2998 0 0 M V30 11 C 26.7323 -25.2947 0 0 M V30 12 C 25.5806 -19.3098 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 7 M V30 2 1 1 12 M V30 3 1 2 9 M V30 4 2 3 11 M V30 5 2 4 5 M V30 6 1 4 6 M V30 7 1 4 8 M V30 8 1 5 7 M V30 9 1 6 11 M V30 10 2 7 9 M V30 11 2 8 10 M V30 12 1 9 10 M V30 END BOND M V30 END CTAB M END > HMDB05175 > Homovanillin > SMP00006 $$$$ ACD/Labs01190915552D 13 14 0 0 0 0 0 0 0 0 1 V2000 25.4695 -8.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7734 -4.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6214 -6.7387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7734 -8.7337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1835 -6.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1835 -8.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4695 -6.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7734 -10.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6214 -8.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7734 -6.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9251 -8.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9251 -6.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9597 -7.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > HMDB01889 > Theophylline > SMP00028 $$$$ ACD/Labs11250813432D 9 8 0 0 0 0 0 0 0 0 1 V2000 24.1855 -11.7231 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 -9.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6145 -8.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1855 -9.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9001 -9.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1855 -10.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9001 -10.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4710 -12.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6145 -9.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > HMDB03966 > Selenomethionine > SMP00029 $$$$ ACD/Labs03260815242D 14 14 0 0 1 0 0 0 0 0 1 V2000 20.9853 -15.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7213 -15.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3131 -16.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9831 -16.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5693 -15.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0972 -17.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2037 -17.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3036 -15.0864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9368 -14.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1093 -12.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7870 -12.9472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2590 -13.7747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6436 -14.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5230 -13.3609 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 6 0 0 0 5 13 1 0 0 0 0 5 8 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 M END > HMDB00618 > D-Ribulose 5-phosphate > SMP00031 $$$$ ACD/Labs01200910012D 57 59 0 0 0 0 0 0 0 0 1 V2000 31.4458 -20.3125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.1686 -19.9812 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 20.7430 -21.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.1643 -20.8571 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.6518 -22.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6155 -20.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5580 -22.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0746 -21.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7217 -19.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5564 -19.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4112 -20.5202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7807 -20.5343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9175 -21.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2267 -21.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2592 -20.3357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1768 -22.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5012 -20.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8274 -21.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6754 -20.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5182 -19.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2838 -21.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6105 -23.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6105 -24.8253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1153 -23.3363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4008 -24.5739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1153 -25.8114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5134 -21.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3561 -20.9431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8690 -21.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3830 -22.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6532 -21.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8667 -22.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3215 -21.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8298 -23.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0919 -24.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8298 -24.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3388 -21.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1153 -24.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0919 -21.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5857 -20.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6757 -20.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0019 -21.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4008 -23.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7602 -20.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1817 -20.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9347 -21.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0417 -20.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2886 -20.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7100 -19.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6203 -20.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6030 -20.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4631 -20.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8672 -20.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0244 -20.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1314 -19.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1989 -20.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7775 -20.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 56 1 0 0 0 0 1 57 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 33 1 0 0 0 0 13 40 1 0 0 0 0 16 39 1 0 0 0 0 19 44 2 0 0 0 0 20 51 2 0 0 0 0 21 56 2 0 0 0 0 22 32 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 43 1 0 0 0 0 25 38 1 0 0 0 0 25 43 2 0 0 0 0 26 38 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 51 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 34 36 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 39 44 1 0 0 0 0 45 46 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 M END > HMDB01070 > Octanoyl-CoA > SMP00051; SMP00054 $$$$ ACD/Labs11240816362D 62 64 0 0 1 0 0 0 0 0 1 V2000 21.7752 -12.2875 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4980 -11.9562 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.0724 -12.9789 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.4937 -12.8321 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 -14.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9449 -12.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8874 -14.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4040 -13.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0511 -11.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8858 -11.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7406 -12.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1101 -12.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2469 -13.1689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5561 -13.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5886 -12.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5062 -14.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8306 -12.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1568 -13.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0048 -12.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0345 -13.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8476 -11.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6132 -13.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9399 -15.4725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9399 -16.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 -15.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 -16.5489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 -17.7864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8428 -13.2120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6855 -12.9181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1984 -13.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7124 -14.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9826 -13.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1961 -14.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6509 -13.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -15.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4213 -16.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 -16.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6682 -13.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 -16.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4213 -13.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9151 -12.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0051 -12.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3313 -13.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 -15.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0896 -12.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7925 -12.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4608 -11.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0394 -11.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2139 -12.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5110 -12.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3711 -12.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8822 -11.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2641 -13.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6180 -11.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6353 -11.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9497 -12.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9324 -12.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3036 -11.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1966 -12.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3538 -12.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1069 -12.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5283 -12.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 61 1 0 0 0 0 1 62 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 13 41 1 0 0 0 0 16 40 1 0 0 0 0 19 45 2 0 0 0 0 20 56 2 0 0 0 0 21 57 2 0 0 0 0 22 62 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 44 1 0 0 0 0 26 39 1 0 0 0 0 26 44 2 0 0 0 0 27 39 1 0 0 0 0 28 45 1 0 0 0 0 28 50 1 0 0 0 0 29 57 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 39 2 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 40 45 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 51 1 0 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 57 1 0 0 0 0 54 56 1 0 0 0 0 55 58 1 0 0 0 0 56 59 1 0 0 0 0 59 62 1 0 0 0 0 60 61 1 0 0 0 0 M END > HMDB03937 > 3-Oxododecanoyl-CoA > SMP00051; SMP00054 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 129 30 32 0 1 0 999 V2000 2.5690 0.4414 0.0000 N 0 0 3 0 0 0 0 0 0 3.2000 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 1.8069 0.1931 0.0000 C 0 0 2 0 0 0 0 0 0 2.8517 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 3.9310 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 3.2793 -0.8414 0.0000 N 0 0 0 0 0 0 0 0 0 1.1310 0.6966 0.0000 O 0 0 0 0 0 0 0 0 0 1.5483 -0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 3.7103 1.2655 0.0000 N 0 0 0 0 0 0 0 0 0 4.6759 0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 4.0655 -1.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0.4759 0.2276 0.0000 C 0 0 1 0 0 0 0 0 0 0.7310 -0.5517 0.0000 C 0 0 1 0 0 0 0 0 0 4.7690 -0.6690 0.0000 N 0 0 0 0 0 0 0 0 0 5.3310 0.7000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3069 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0.4655 -1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9241 -0.0724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7517 -0.0724 0.0000 P 0 0 3 0 0 0 0 0 0 -2.5759 -0.0724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7552 -0.8966 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7552 0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4000 -0.0690 0.0000 P 0 0 3 0 0 0 0 0 0 -4.2241 -0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4034 -0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4034 0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0517 -0.0655 0.0000 P 0 0 3 0 0 0 0 0 0 -5.0552 -0.8897 0.0000 O 0 0 0 0 0 0 0 0 0 -5.8759 -0.0586 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0552 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 10 14 2 0 0 0 10 15 1 0 0 0 12 16 1 1 0 0 13 17 1 6 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 2 0 0 0 5 9 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 M END > HMDB01532 > dATP > SMP00050 $$$$ L-2-Hydroxyglutaric acid.mol ChemDraw06100516042D 10 9 0 0 0 0 0 0 0 0999 V2000 1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 1 6 2 0 1 7 1 0 5 8 2 0 5 9 1 0 2 10 1 6 M END > HMDB00694 > L-2-Hydroxyglutaric acid > SMP00136 $$$$ L-Malic acid.mol ChemDraw06100516032D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 2 0 1 6 1 0 4 7 2 0 4 8 1 0 2 9 1 6 M END > HMDB00156 > L-Malic acid > SMP00057; SMP00060; SMP00196 $$$$ ACD/Labs0704071056 22 23 0 0 1 0 0 0 0 0 1 V2000 30.5999 -15.1219 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.1247 -11.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7079 -11.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6019 -14.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8182 -14.0457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6758 -14.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3818 -16.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5240 -15.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9546 -5.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8182 -6.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0488 -9.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3838 -7.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3897 -9.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9727 -11.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3838 -13.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0488 -11.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7138 -13.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4955 -14.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1247 -8.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9727 -8.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7138 -7.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4955 -6.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 14 3 1 1 0 0 0 15 4 1 1 0 0 0 5 18 1 0 0 0 0 9 22 1 0 0 0 0 10 22 2 0 0 0 0 16 11 1 6 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 6 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > HMDB06273 > 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate > SMP00050 $$$$ ACD/Labs10290812172D 24 23 0 0 1 0 0 0 0 0 1 V2000 23.0785 -13.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4085 -13.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0735 -14.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4035 -14.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0685 -15.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3985 -15.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0635 -16.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3935 -16.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0585 -17.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3885 -17.8178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3935 -18.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4035 -16.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0735 -16.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4135 -14.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0835 -14.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4185 -15.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0835 -16.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4185 -17.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0835 -18.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4135 -18.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0785 -20.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4085 -20.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0735 -21.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4035 -21.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 9 2 0 0 0 0 12 5 1 6 0 0 0 13 12 1 0 0 0 0 14 1 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 M END > HMDB11135 > 5-HPETE > SMP00075 $$$$ Methylmalonic acid.mol ChemDraw06130516352D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.2062 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 2 0 1 5 1 0 3 6 2 0 3 7 1 0 2 8 1 0 M END > HMDB00202 > Methylmalonic acid > SMP00016; SMP00032; SMP00201; SMP00384 $$$$ Hydroxyphenylpyruvic acid.mol ChemDraw06060511172D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6798 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -0.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 1.0931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 1 5 2 0 1 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 7 12 2 0 4 7 1 0 4 13 1 0 M END > HMDB00707 > 4-Hydroxyphenylpyruvic acid > SMP00006; SMP00008; SMP00190 $$$$ ACD/Labs03300911442D 39 38 0 0 0 0 0 0 0 0 1 V2000 22.4865 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6383 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7901 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6383 -11.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9419 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0938 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2456 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3974 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2456 -11.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5492 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7010 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8528 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0047 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8528 -11.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1565 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3083 -13.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4601 -13.0459 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 36.7951 -11.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6119 -12.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1251 -14.1977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6119 -11.0509 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 39.9419 -11.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2819 -11.0509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.6119 -9.7209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8792 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0311 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1829 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0311 -11.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3347 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2720 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4238 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5756 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4238 -11.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7274 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6647 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8165 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9684 -13.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8165 -11.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1202 -13.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 17 1 0 0 0 0 16 17 1 0 0 0 0 22 21 2 0 0 0 0 23 21 1 0 0 0 0 24 21 1 0 0 0 0 19 21 1 0 0 0 0 26 25 1 0 0 0 0 27 26 2 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 1 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 2 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 25 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 30 39 1 0 0 0 0 M END > HMDB12188 > All-trans-hexaprenyl diphosphate > SMP00065 $$$$ ACD/Labs11210811062D 9 8 0 0 1 0 0 0 0 0 1 V2000 27.2422 -4.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5277 -3.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8133 -7.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0987 -4.2729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8133 -4.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8133 -5.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0987 -5.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5277 -4.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0987 -6.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 M END > HMDB02104 > L-Glutamic-gamma-semialdehyde > SMP00020; SMP00207 $$$$ ACD/Labs03260817062D 33 36 0 0 1 0 0 0 0 0 1 V2000 9.8568 -8.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7073 -13.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7019 -10.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1592 -8.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7376 -16.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6593 -15.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9928 -11.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5408 -12.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2887 -9.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 -15.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 -12.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -14.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5507 -11.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7640 -9.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8935 -9.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -16.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9863 -9.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4463 -15.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 -16.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2898 -13.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9429 -10.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2115 -12.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9985 -13.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4616 -8.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -14.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8420 -11.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5911 -9.6927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 -17.3709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5050 -7.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4393 -7.9679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6935 -10.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2393 -8.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0664 -9.1408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17 1 1 6 0 0 0 25 2 1 1 0 0 0 26 3 1 1 0 0 0 4 17 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 18 5 1 0 0 0 0 20 6 1 0 0 0 0 21 7 1 0 0 0 0 7 8 1 0 0 0 0 22 8 1 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 10 12 1 0 0 0 0 23 11 1 0 0 0 0 11 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 15 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 19 28 1 6 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 29 2 0 0 0 0 24 27 1 0 0 0 0 30 33 1 0 0 0 0 31 33 2 0 0 0 0 32 33 2 0 0 0 0 M END > HMDB00722 > Lithocholyltaurine > SMP00035 $$$$ ACD/Labs12080810262D 18 19 0 0 0 0 0 0 0 0 1 V2000 25.6576 -12.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6576 -13.6699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2599 -10.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9016 -10.4424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5817 -13.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6454 -11.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8381 -11.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6576 -11.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9652 -9.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7089 -10.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3721 -13.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3721 -12.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8011 -13.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5817 -12.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8011 -12.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0632 -12.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0867 -13.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0867 -12.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 M END > HMDB04081 > 6-Hydroxymelatonin > SMP00063 $$$$ ISISHOST03240423052D 1 1.00000 0.00000 1963 24 23 0 1 0 999 V2000 0.8483 0.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0.0724 0.5241 0.0000 C 0 0 0 0 0 0 0 0 0 1.5241 0.9207 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6069 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 2.2034 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 1.5172 1.7069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2621 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 2.8759 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9207 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 3.5552 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5724 0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 4.2276 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3276 0.5517 0.0000 C 0 0 1 0 0 0 0 0 0 4.9103 0.5517 0.0000 O 0 0 0 0 0 0 0 0 0 4.2207 1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9345 -0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3345 1.3759 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3241 -2.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5655 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9172 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2552 -2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6034 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0.0621 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0.6034 -1.5345 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 1 0 0 4 7 2 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 15 2 0 0 0 13 16 1 0 0 0 13 17 1 1 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 M END > HMDB01085 > Leukotriene B4 > SMP00075 $$$$ ACD/Labs11180810262D 7 6 0 0 1 0 0 0 0 0 1 V2000 25.6949 -9.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8384 -8.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1239 -7.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6949 -8.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4094 -8.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4094 -9.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1239 -8.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > HMDB03406 > D-Serine > SMP00019; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ Ubisemiquinone.mol ChemDraw07310616192D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.4289 -1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -2.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 1 10 2 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 16 1 0 16 17 1 0 16 18 1 0 12 19 1 0 9 11 1 0 7 20 1 0 3 21 1 0 M END > HMDB02152 > 11-cis-Retinaldehyde > SMP00074 $$$$ Marvin 04120709362D 4 3 0 0 0 0 999 V2000 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > HMDB00294 > Urea > SMP00020; SMP00059; SMP00207 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 620 16 16 0 0 0 999 V2000 -0.1483 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8034 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1483 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0.5034 0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4552 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8069 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8034 -1.1379 0.0000 N 0 0 0 0 0 0 0 0 0 1.1552 0.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4552 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1034 0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1586 1.5035 0.0000 N 0 0 0 0 0 0 0 0 0 1.8793 -0.0034 0.0000 P 0 0 3 0 0 0 0 0 0 -2.1069 -1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 2.6586 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 1.8966 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 1.8966 0.7517 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 12 16 2 0 0 0 7 9 2 0 0 0 M END > HMDB01555 > Pyridoxamine 5'-phosphate > SMP00017 $$$$ ACD/Labs10160816012D 34 37 0 0 1 0 0 0 0 0 1 V2000 24.6654 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6654 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8172 -11.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8172 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -11.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -10.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -9.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4245 -8.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4245 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -6.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1209 -7.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6894 -9.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4712 -8.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6894 -7.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 -5.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2121 -4.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3954 -5.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2822 -6.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5787 -6.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8049 -4.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5085 -4.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4655 -7.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7619 -7.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0559 -8.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9691 -8.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 -6.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5176 -11.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1257 -9.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 -10.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.2727 -8.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.9985 -6.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 6 0 0 0 18 24 1 6 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 5 28 1 1 0 0 0 12 29 1 1 0 0 0 2 30 1 0 0 0 0 10 31 1 6 0 0 0 11 32 1 6 0 0 0 9 33 1 1 0 0 0 17 34 1 6 0 0 0 M END > HMDB06763 > 20a,22b-Dihydroxycholesterol > SMP00130 $$$$ ACD/Labs11120812282D 28 31 0 0 1 0 0 0 0 0 1 V2000 13.8249 -6.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9767 -7.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1285 -6.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2803 -7.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5971 -10.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5971 -12.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4452 -10.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4452 -12.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2934 -10.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2934 -12.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9007 -10.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9007 -12.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7488 -10.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7488 -12.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0527 -8.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0527 -10.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9007 -8.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7490 -8.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9794 -8.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0316 -8.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0165 -10.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0438 -7.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0213 -11.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7445 -11.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8942 -9.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3713 -12.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5949 -9.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6400 -8.3181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 12 11 1 0 0 0 0 14 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 5 1 0 0 0 0 17 15 1 0 0 0 0 11 16 1 0 0 0 0 18 17 1 0 0 0 0 13 11 1 0 0 0 0 13 18 1 0 0 0 0 19 15 1 0 0 0 0 16 15 1 0 0 0 0 20 19 1 0 0 0 0 21 16 1 0 0 0 0 21 20 1 0 0 0 0 10 9 1 0 0 0 0 15 22 1 1 0 0 0 16 23 1 6 0 0 0 13 24 1 6 0 0 0 11 25 1 1 0 0 0 10 26 2 0 0 0 0 5 27 1 1 0 0 0 2 19 1 0 0 0 0 18 28 2 0 0 0 0 M END > HMDB04029 > 11-Dehydrocorticosterone > SMP00130 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1464 17 18 0 0 0 999 V2000 -0.8517 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8517 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0.4621 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5103 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1966 1.1241 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5103 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0.4621 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0.9897 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1586 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1586 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 1.7138 -0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8103 -0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 2.2448 -0.8793 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4586 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 2.9690 -0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 3.5000 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 3.1655 0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 6 10 2 0 0 0 8 11 1 0 0 0 9 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 5 7 1 0 0 0 9 10 1 0 0 0 M END > HMDB01389 > Melatonin > SMP00063 $$$$ myo-Inositol 1-phosphate.mol ChemDraw06130516352D 16 16 0 0 0 0 0 0 0 0999 V2000 0.2615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -0.7145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 1 2 4 1 0 4 5 1 1 4 6 1 0 6 7 1 6 6 8 1 0 8 9 1 1 8 10 1 0 1 10 1 0 10 11 1 6 12 13 2 0 12 14 1 0 12 15 1 0 12 16 1 0 1 14 1 1 M END > HMDB00213 > Myo-inositol 1-phosphate > SMP00011 $$$$ L-Histidine.mol ChemDraw06100516032D 11 11 0 0 0 0 0 0 0 0999 V2000 1.3673 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -0.9477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6529 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -1.1148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 -0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 0.2128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 1.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 1 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 1 10 2 0 1 11 1 0 M END > HMDB00177 > L-Histidine > SMP00009; SMP00019; SMP00044; SMP00189; SMP00191; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 317 38 41 0 1 0 999 V2000 3.5241 1.3690 0.0000 N 0 0 3 0 0 0 0 0 0 2.7552 1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 3.5207 -0.2310 0.0000 C 0 0 2 0 0 0 0 0 0 3.9966 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 2.7552 2.4241 0.0000 C 0 0 0 0 0 0 0 0 0 2.0517 1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 2.8586 0.2448 0.0000 O 0 0 0 0 0 0 0 0 0 3.2793 -0.9862 0.0000 C 0 0 1 0 0 0 0 0 0 3.5310 2.6759 0.0000 N 0 0 0 0 0 0 0 0 0 2.0517 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 1.3552 1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 2.2172 -0.2172 0.0000 C 0 0 1 0 0 0 0 0 0 2.4724 -0.9862 0.0000 C 0 0 1 0 0 0 0 0 0 3.7552 -1.6310 0.0000 O 0 0 0 0 0 0 0 0 0 1.3552 2.4241 0.0000 N 0 0 0 0 0 0 0 0 0 2.0483 3.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0.6586 1.2138 0.0000 N 0 0 0 0 0 0 0 0 0 1.4483 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 2.0138 -1.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0.7517 -0.3690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0517 -0.3690 0.0000 P 0 0 3 0 0 0 0 0 0 -0.8586 -0.3690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0483 0.4310 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0621 -1.2586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6552 -0.3690 0.0000 P 0 0 3 0 0 0 0 0 0 -2.4621 -0.3724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6517 0.4310 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6655 -1.1966 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1552 -0.7724 0.0000 C 0 0 3 0 0 0 0 0 0 -3.1552 -1.5724 0.0000 C 0 0 2 0 0 0 0 0 0 -3.8552 -0.3724 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8552 -1.9793 0.0000 C 0 0 1 0 0 0 0 0 0 -2.4621 -1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5552 -0.7724 0.0000 C 0 0 2 0 0 0 0 0 0 -4.5552 -1.5724 0.0000 C 0 0 1 0 0 0 0 0 0 -3.8552 -2.7793 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2414 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2414 -1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 1 0 0 0 10 16 2 0 0 0 11 17 1 0 0 0 12 18 1 1 0 0 13 19 1 6 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 30 33 1 1 0 0 31 34 1 0 0 0 32 35 1 0 0 0 32 36 1 6 0 0 34 37 1 6 0 0 35 38 1 6 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 34 35 1 0 0 0 M END > HMDB01095 > GDP-L-fucose > SMP00064 $$$$ ISISHOST03240423072D 1 1.00000 0.00000 2605 17 18 0 0 0 999 V2000 0.5724 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.5724 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0862 0.9724 0.0000 N 0 0 0 0 0 0 0 0 0 1.2276 0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0862 -0.5414 0.0000 N 0 0 0 0 0 0 0 0 0 1.2345 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7345 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 1.8931 0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7345 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 1.8966 -0.1621 0.0000 N 0 0 0 0 0 0 0 0 0 1.2345 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 2.5379 0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3862 -0.5310 0.0000 C 0 0 3 0 0 0 0 0 0 -2.0345 -0.1517 0.0000 C 0 0 3 0 0 0 0 0 0 -1.3897 -1.2828 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0276 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6862 -0.5207 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 6 10 1 0 0 0 6 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 M END > HMDB00038 > Dihydrobiopterin > SMP00005 $$$$ ACD/Labs0803061140 54 56 0 0 1 0 0 0 0 0 1 V2000 32.6149 -11.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6181 -14.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3701 -11.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3682 -10.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2282 -15.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8918 -15.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6118 -9.7874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3736 -10.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5340 -13.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5214 -13.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2612 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2421 -12.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1331 -16.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2484 -10.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3457 -13.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2503 -11.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7909 -12.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9902 -16.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2592 -8.2242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9820 -16.9125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.7809 -16.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9840 -18.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3351 -15.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6399 -13.0667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.4638 -12.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6419 -14.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3455 -11.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3127 -13.0702 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.1597 -12.4038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3147 -14.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0665 -11.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4882 -13.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6623 -12.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7923 -13.0875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9433 -12.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0964 -13.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2474 -12.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4005 -13.0806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5746 -12.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7276 -13.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8556 -12.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0086 -13.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5221 -11.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5311 -11.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7296 -14.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5726 -11.0973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9414 -11.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3272 -12.4354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -13.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1740 -14.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0234 -12.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 -13.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0155 -11.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -12.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 3 1 1 0 0 0 0 8 1 1 0 0 0 0 5 2 1 0 0 0 0 9 2 1 0 0 0 0 4 3 2 0 0 0 0 12 3 1 0 0 0 0 11 4 1 0 0 0 0 7 4 1 0 0 0 0 6 5 1 0 0 0 0 5 18 1 6 0 0 0 6 13 1 6 0 0 0 10 6 1 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 10 15 1 1 0 0 0 19 11 1 0 0 0 0 14 11 2 0 0 0 0 16 12 2 0 0 0 0 20 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 24 17 1 0 0 0 0 21 20 1 0 0 0 0 22 20 2 0 0 0 0 23 20 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 30 28 2 0 0 0 0 31 28 1 0 0 0 0 42 29 1 0 0 0 0 33 32 1 0 0 0 0 48 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 47 35 2 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 46 39 2 0 0 0 0 41 40 1 0 0 0 0 45 40 1 0 0 0 0 42 41 1 0 0 0 0 43 41 1 0 0 0 0 44 41 1 0 0 0 0 50 49 2 0 0 0 0 51 49 1 0 0 0 0 48 49 1 0 0 0 0 52 51 1 0 0 0 0 53 51 1 0 0 0 0 54 52 1 0 0 0 0 M END > HMDB01041 > 2-Methylbutyryl-CoA > SMP00032 $$$$ ACD/Labs01190914182D 20 19 0 0 0 0 0 0 0 0 1 V2000 25.5900 -16.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0191 -16.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 -16.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0191 -18.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5915 -16.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0191 -19.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 -15.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3045 -17.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5915 -17.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7335 -19.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5915 -19.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1624 -20.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1624 -15.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3045 -16.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3059 -18.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7335 -20.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3059 -19.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4480 -20.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5915 -20.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 -20.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 19 20 2 0 0 0 0 M END > HMDB03073 > Gamma-Linolenic acid > SMP00018 $$$$ ACD/Labs11240816062D 66 68 0 0 1 0 0 0 0 0 1 V2000 24.3225 -7.5761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0453 -7.2448 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6197 -8.2675 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.0410 -8.1207 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.5285 -9.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4922 -7.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4347 -9.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9513 -8.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5984 -6.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4331 -6.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2879 -7.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6574 -7.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1034 -8.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7942 -8.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1359 -7.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0535 -9.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3779 -7.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7041 -8.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5818 -8.5867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5521 -7.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1605 -8.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3949 -7.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4872 -10.7611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4872 -12.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9920 -10.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2775 -11.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9920 -13.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3901 -8.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2328 -8.2067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7457 -8.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2597 -9.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5299 -8.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7434 -9.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1982 -8.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7065 -11.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9686 -11.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7065 -11.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9920 -12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2155 -8.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9686 -8.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4624 -7.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2775 -11.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5524 -7.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8786 -9.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0081 -6.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7612 -7.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3398 -7.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4295 -6.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5867 -7.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1826 -7.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9184 -7.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8509 -6.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1653 -7.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6369 -8.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6040 -7.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4970 -7.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2722 -6.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7439 -7.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0254 -6.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0583 -8.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8114 -8.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6937 -6.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0756 -7.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4797 -7.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6542 -8.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9011 -7.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 63 1 0 0 0 0 1 65 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 30 6 1 6 0 0 0 31 7 1 6 0 0 0 8 34 1 0 0 0 0 14 41 1 0 0 0 0 16 40 1 0 0 0 0 56 19 1 6 0 0 0 20 54 2 0 0 0 0 21 63 2 0 0 0 0 22 64 2 0 0 0 0 33 23 1 1 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 36 2 0 0 0 0 24 37 1 0 0 0 0 25 35 2 0 0 0 0 25 42 1 0 0 0 0 26 38 1 0 0 0 0 26 42 2 0 0 0 0 27 38 1 0 0 0 0 28 54 1 0 0 0 0 28 60 1 0 0 0 0 29 64 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 1 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 40 54 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 58 63 1 0 0 0 0 59 62 1 0 0 0 0 60 61 1 0 0 0 0 61 64 1 0 0 0 0 65 66 1 0 0 0 0 M END > HMDB03932 > (S)-3-Hydroxyhexadecanoyl-CoA > SMP00051; SMP00054 $$$$ ACD/Labs11210815342D 12 12 0 0 0 0 0 0 0 0 1 V2000 21.6414 -12.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0704 -11.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7849 -16.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0704 -15.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7849 -15.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3559 -13.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0704 -12.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0704 -14.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3559 -14.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7849 -13.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7849 -14.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4994 -15.2482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 5 12 1 0 0 0 0 M END > HMDB03791 > 3,4-Dihydroxyphenylacetaldehyde > SMP00006 $$$$ ACD/Labs11260815122D 3 2 0 0 0 0 0 0 0 0 1 V2000 27.5017 -16.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2361 -16.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7673 -16.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 M END > HMDB01967 > Carbon dioxide > SMP00004; SMP00009; SMP00031; SMP00033; SMP00057; SMP00071; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131; SMP00225; SMP00226; SMP00227; SMP00228; SMP00229; SMP00230; SMP00231; SMP00232; SMP00233; SMP00246; SMP00391 $$$$ Sarcosine.mol ChemDraw06060511322D 6 5 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 1 0 2 4 1 0 1 5 2 0 1 6 1 0 M END > HMDB00271 > Sarcosine > SMP00004; SMP00179; SMP00244 $$$$ ACD/Labs01190913372D 10 10 0 0 0 0 0 0 0 0 1 V2000 28.6185 -15.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3130 -16.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5716 -18.9485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1591 -17.6790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4691 -17.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5716 -19.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1335 -16.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9841 -17.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9042 -18.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2391 -18.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 2 0 0 0 0 M END > HMDB02820 > Methylimidazoleacetic acid > SMP00044 $$$$ ACD/Labs12080815302D 8 7 0 0 1 0 0 0 0 0 1 V2000 27.4081 -13.7192 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 29.5516 -12.4817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8371 -11.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4081 -12.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1226 -12.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1226 -13.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4081 -14.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8371 -12.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 M END > HMDB04113 > Se-Methylselenocysteine > SMP00029 $$$$ Butyric acid .mol ChemDraw06090516352D 6 5 0 0 0 0 0 0 0 0999 V2000 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 1 5 2 0 1 6 1 0 M END > HMDB00039 > Butyric acid > SMP00073; SMP00136 $$$$ ACD/Labs10100810402D 3 2 0 0 0 0 0 0 0 0 1 V2000 18.2657 -12.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9429 -12.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7575 -13.4931 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 M END > HMDB11110 > Hydrogen selenide > SMP00029 $$$$ ISISHOST03240423042D 1 1.00000 0.00000 1147 38 41 0 1 0 999 V2000 3.9345 1.2517 0.0000 N 0 0 3 0 0 0 0 0 0 3.1621 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 3.3034 -0.0759 0.0000 C 0 0 2 0 0 0 0 0 0 4.4138 1.9035 0.0000 C 0 0 0 0 0 0 0 0 0 3.1621 2.3138 0.0000 C 0 0 0 0 0 0 0 0 0 2.4552 1.0862 0.0000 N 0 0 0 0 0 0 0 0 0 2.6448 0.3897 0.0000 O 0 0 0 0 0 0 0 0 0 3.0552 -0.8483 0.0000 C 0 0 1 0 0 0 0 0 0 3.9379 2.5655 0.0000 N 0 0 0 0 0 0 0 0 0 2.4552 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 1.7552 1.4966 0.0000 C 0 0 0 0 0 0 0 0 0 1.9966 -0.0759 0.0000 C 0 0 1 0 0 0 0 0 0 2.2414 -0.8483 0.0000 C 0 0 1 0 0 0 0 0 0 3.5276 -1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 1.7552 2.3138 0.0000 N 0 0 0 0 0 0 0 0 0 2.4483 3.5276 0.0000 O 0 0 0 0 0 0 0 0 0 1.0552 1.1000 0.0000 N 0 0 0 0 0 0 0 0 0 1.2310 0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 1.7655 -1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0.6276 -0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1793 -0.3621 0.0000 P 0 0 3 0 0 0 0 0 0 -0.9897 -0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1828 -1.1690 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1793 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7931 -0.3621 0.0000 P 0 0 3 0 0 0 0 0 0 -2.5966 -0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7931 -1.1690 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7931 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2966 -0.7690 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2966 -1.5862 0.0000 C 0 0 2 0 0 0 0 0 0 -4.0034 -0.3655 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0034 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 -2.5966 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7034 -0.7690 0.0000 C 0 0 1 0 0 0 0 0 0 -4.7034 -1.5862 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0069 -2.8069 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4035 -0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4035 -1.9862 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 1 0 0 0 10 16 2 0 0 0 11 17 1 0 0 0 12 18 1 1 0 0 13 19 1 6 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 29 26 1 6 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 30 33 1 1 0 0 31 34 1 0 0 0 32 35 1 0 0 0 32 36 1 1 0 0 34 37 1 1 0 0 35 38 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 34 35 1 0 0 0 M END > HMDB01346 > GDP-4-Dehydro-6-deoxy-D-mannose > SMP00064 $$$$ ACD/Labs03190815102D 51 53 0 0 1 0 0 0 0 0 1 V2000 12.5068 -28.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9231 -29.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2533 -29.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6592 -28.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5798 -27.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2400 -27.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8211 -26.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4909 -26.5078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0877 -27.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1687 -28.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 -28.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 -29.6428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8260 -30.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0379 -29.8694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 -27.5438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1457 -30.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0397 -30.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9226 -27.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9148 -28.6370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1783 -28.2207 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 19.1705 -29.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4339 -28.6904 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.4262 -29.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6896 -29.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6818 -30.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9452 -29.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9375 -30.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4494 -26.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7051 -27.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4417 -27.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6973 -28.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4106 -31.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6741 -30.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2164 -28.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2009 -30.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6663 -31.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1931 -30.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4566 -30.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4488 -31.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5037 -31.7245 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.2900 -32.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1813 -31.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8260 -31.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7122 -31.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1776 -32.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7044 -31.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9679 -31.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9601 -32.3947 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 36.2235 -31.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2158 -32.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4947 -30.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 1 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 11 15 1 0 0 0 0 2 16 1 1 0 0 0 3 17 1 1 0 0 0 4 18 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 20 30 2 0 0 0 0 22 31 2 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 1 0 0 0 27 35 1 0 0 0 0 27 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 17 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 39 44 1 0 0 0 0 39 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 M END > HMDB01206 > Acetyl-CoA > SMP00007; SMP00016; SMP00023; SMP00030; SMP00032; SMP00037; SMP00051; SMP00052; SMP00057; SMP00060; SMP00071; SMP00073; SMP00079; SMP00089; SMP00092; SMP00095; SMP00099; SMP00107; SMP00111; SMP00112; SMP00117; SMP00119; SMP00131; SMP00136; SMP00186; SMP00192; SMP00196; SMP00391 $$$$ ACD/Labs01190910432D 10 9 0 0 0 0 0 0 0 0 1 V2000 24.7872 -6.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5465 -4.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 -4.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3945 -6.7166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6982 -6.7166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0909 -6.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2428 -6.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0909 -8.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5465 -6.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 -6.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 M END > HMDB02031 > Ureidoisobutyric acid > SMP00046; SMP00172 $$$$ ACD/Labs11190813252D 20 20 0 0 1 0 0 0 0 0 1 V2000 26.3045 -12.5709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 -12.9834 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.0191 -12.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 -13.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7170 -11.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5900 -12.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 -12.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 -12.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 -15.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0191 -15.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4480 -16.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4480 -13.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8920 -13.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0520 -12.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0191 -13.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1624 -14.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7335 -14.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1624 -15.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7335 -15.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4480 -15.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 14 2 0 0 0 0 3 15 1 0 0 0 0 16 4 1 6 0 0 0 18 9 1 6 0 0 0 19 10 1 6 0 0 0 20 11 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 17 15 1 1 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 M END > HMDB03514 > Alpha-D-Glucose 1,6-bisphosphate > SMP00058 $$$$ ACD/Labs11190810112D 9 9 0 0 1 0 0 0 0 0 1 V2000 30.6312 -8.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8549 -6.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5667 -4.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1843 -5.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5192 -7.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1083 -6.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8493 -7.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2604 -6.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8434 -6.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 1 0 0 0 7 8 1 0 0 0 0 M END > HMDB06055 > 4-Hydroxy​-L-proline > SMP00020; SMP00207; SMP00360; SMP00361 $$$$ ISISHOST03240423052D 1 1.00000 0.00000 1869 69 71 0 1 0 999 V2000 -1.1276 1.9448 0.0000 N 0 0 3 0 0 0 0 0 0 -1.3207 1.1345 0.0000 C 0 0 2 0 0 0 0 0 0 -1.9448 1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1276 2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7103 1.4138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4621 0.6931 0.0000 C 0 0 1 0 0 0 0 0 0 -1.9448 2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3552 1.7069 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5379 2.6552 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0897 1.1379 0.0000 C 0 0 1 0 0 0 0 0 0 -1.9414 0.6931 0.0000 C 0 0 1 0 0 0 0 0 0 -1.1897 0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3552 2.6517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7621 1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5276 1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1793 0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7621 2.4172 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3586 3.1207 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1655 0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6793 0.3621 0.0000 P 0 0 3 0 0 0 0 0 0 -3.9138 0.9655 0.0000 P 0 0 3 0 0 0 0 0 0 -2.6414 0.8069 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1345 0.3483 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6828 -0.1103 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9138 -0.0241 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9103 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3828 0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9103 -0.9759 0.0000 P 0 0 3 0 0 0 0 0 0 -3.4241 -0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9207 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3793 -0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0207 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6138 -0.9690 0.0000 C 0 0 3 0 0 0 0 0 0 -2.2103 -0.7345 0.0000 C 0 0 3 0 0 0 0 0 0 -2.6103 -1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6241 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8069 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2103 -0.2655 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4000 -0.7345 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8069 -1.4345 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9966 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5897 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1862 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0.2207 -0.7345 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1862 -1.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0.6241 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 1.0310 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 1.4138 -0.9931 0.0000 S 0 0 0 0 0 0 0 0 0 1.8276 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 2.2207 -1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 1.8207 -0.2759 0.0000 O 0 0 0 0 0 0 0 0 0 2.6276 -0.8000 0.0000 C 0 0 2 0 0 0 0 0 0 3.0310 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 2.6276 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 3.4379 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 3.8414 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 4.2483 -0.8000 0.0000 C 0 0 1 0 0 0 0 0 0 4.6517 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 4.2483 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 5.0586 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 5.4621 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 5.8655 -0.8000 0.0000 C 0 0 1 0 0 0 0 0 0 6.2724 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 5.8655 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 6.6759 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0828 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 7.4862 -0.8000 0.0000 C 0 0 3 0 0 0 0 0 0 7.8931 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 7.4862 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 12 1 6 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 1 0 0 11 16 1 6 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 21 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 2 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 37 1 0 0 0 34 38 1 0 0 0 37 39 1 0 0 0 37 40 2 0 0 0 39 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 43 45 2 0 0 0 44 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 1 0 0 0 52 53 1 0 0 0 52 54 1 1 0 0 53 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 57 59 1 6 0 0 58 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 62 64 1 6 0 0 63 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 67 69 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 14 17 1 0 0 0 M END > HMDB01359 > Phytanoyl-CoA > SMP00030 $$$$ ACD/Labs01190922432D 75 78 0 0 1 0 0 0 0 0 1 V2000 9.4781 -5.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5518 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1925 -8.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 -3.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0506 -9.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 -5.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7650 -9.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9085 -12.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 -14.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0519 -9.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9099 -10.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1954 -12.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9071 -5.8589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9071 -7.5089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5956 -4.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 -9.5714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0100 -7.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0506 -11.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8704 -6.1043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1940 -10.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3375 -11.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0519 -8.3339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7665 -12.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7665 -7.0964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3375 -7.0964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9933 -5.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8003 -4.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2129 -5.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6608 -6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1925 -6.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1925 -7.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3802 -4.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4781 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 -8.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3360 -8.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9071 -8.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9825 -4.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7636 -7.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3360 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1540 -3.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0506 -8.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3360 -10.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3360 -9.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1978 -4.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0506 -7.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 -6.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5409 -2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4795 -11.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 -11.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4795 -12.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7650 -10.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -6.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 -12.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7563 -3.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6230 -10.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7650 -12.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1940 -12.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9085 -11.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6230 -9.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1431 -2.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3360 -12.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9071 -12.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3375 -9.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3146 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3360 -13.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9071 -13.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3375 -8.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0519 -10.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 -13.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7665 -11.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4809 -10.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1954 -11.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0519 -7.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 32 2 0 0 0 0 3 36 2 0 0 0 0 4 44 1 0 0 0 0 5 43 2 0 0 0 0 6 44 2 0 0 0 0 7 51 2 0 0 0 0 8 59 2 0 0 0 0 9 71 1 0 0 0 0 10 70 2 0 0 0 0 11 74 1 0 0 0 0 12 74 2 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 31 14 1 1 0 0 0 14 36 1 0 0 0 0 15 32 1 0 0 0 0 37 15 1 6 0 0 0 34 16 1 6 0 0 0 16 43 1 0 0 0 0 17 38 1 0 0 0 0 17 52 1 0 0 0 0 42 18 1 1 0 0 0 18 51 1 0 0 0 0 19 46 1 0 0 0 0 19 52 2 0 0 0 0 48 20 1 1 0 0 0 20 59 1 0 0 0 0 56 21 1 6 0 0 0 21 70 1 0 0 0 0 22 69 1 0 0 0 0 22 75 2 0 0 0 0 72 23 1 6 0 0 0 24 75 1 0 0 0 0 25 75 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 39 1 0 0 0 0 35 41 1 6 0 0 0 37 40 1 0 0 0 0 37 44 1 0 0 0 0 38 46 2 0 0 0 0 39 45 1 0 0 0 0 40 47 1 0 0 0 0 42 43 1 0 0 0 0 42 49 1 0 0 0 0 47 54 2 0 0 0 0 47 55 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 49 53 1 0 0 0 0 50 57 1 0 0 0 0 50 58 1 0 0 0 0 53 63 2 0 0 0 0 53 64 1 0 0 0 0 54 61 1 0 0 0 0 55 62 2 0 0 0 0 56 59 1 0 0 0 0 56 60 1 0 0 0 0 60 65 1 0 0 0 0 61 66 2 0 0 0 0 62 66 1 0 0 0 0 63 67 1 0 0 0 0 64 68 2 0 0 0 0 65 69 1 0 0 0 0 67 71 2 0 0 0 0 68 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 M END > HMDB01035 > Angiotensin II > SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157 $$$$ ACD/Labs07160909592D 30 33 0 0 1 0 0 0 0 0 1 V2000 13.9901 -10.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1419 -10.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2937 -10.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2937 -8.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1419 -8.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9901 -8.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4456 -10.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5974 -10.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5974 -8.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4456 -8.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7492 -8.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7492 -6.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5974 -6.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4456 -6.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0141 -8.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7958 -7.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0141 -6.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9820 -5.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4251 -5.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7260 -4.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2937 -7.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6160 -5.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9169 -5.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8068 -6.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5351 -4.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1078 -6.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3958 -7.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9977 -7.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5188 -4.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8383 -10.7112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 1 30 1 1 0 0 0 M END > HMDB12453 > 3 beta-Hydroxy-5-cholestenoate > SMP00035 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 106 10 10 0 0 0 999 V2000 -0.1310 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0.5276 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7793 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1345 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0.5276 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 1.1759 0.1552 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7793 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0.5172 1.2793 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7862 1.2759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1310 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 7 10 2 0 0 0 M END > HMDB01123 > 2-Aminobenzoic acid > SMP00063 $$$$ ACD/Labs0731061358 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 53 55 0 0 1 M V30 BEGIN ATOM M V30 1 C 13.6405 -23.1447 0 0 M V30 2 C 12.5419 -23.9428 0 0 M V30 3 O 14.881 -23.697 0 0 M V30 4 C 11.3014 -23.3905 0 0 M V30 5 C 12.6838 -25.2933 0 0 M V30 6 N 27.7967 -15.6319 0 0 M V30 7 C 26.5053 -15.2123 0 0 M V30 8 C 28.2163 -16.9234 0 0 M V30 9 C 29.5743 -16.9234 0 0 M V30 10 C 25.4067 -16.0105 0 0 M V30 11 C 24.3081 -15.2123 0 0 M V30 12 N 29.9939 -15.6319 0 0 M V30 13 C 28.8953 -14.8338 0 0 M V30 14 O 26.0856 -13.9208 0 0 M V30 15 C 24.7277 -13.9208 0 0 M V30 16 C 30.2532 -18.0994 0 0 M V30 17 N 27.5374 -18.0994 0 0 M V30 18 O 23.0166 -15.6319 0 0 M V30 19 N 29.5743 -19.2754 0 0 M V30 20 C 23.9295 -12.8223 0 0 M V30 21 C 28.2163 -19.2754 0 0 M V30 22 O 24.4819 -11.5817 0 0 M V30 23 O 25.4067 -17.3684 0 0 M V30 24 N 31.6111 -18.0994 0 0 M V30 25 P 22.0075 -14.7233 0 0 M V30 26 O 20.9984 -13.8147 0 0 M V30 27 O 21.0989 -15.7324 0 0 M V30 28 O 22.9161 -13.7142 0 0 M V30 29 P 23.6837 -10.4831 0 0 M V30 30 O 22.8855 -9.3846 0 0 M V30 31 O 22.5851 -11.2813 0 0 M V30 32 O 24.7823 -9.685 0 0 M V30 33 P 21.535 -9.5265 0 0 M V30 34 O 20.1846 -9.6684 0 0 M V30 35 O 21.677 -10.877 0 0 M V30 36 O 21.3931 -8.176 0 0 M V30 37 C 14.5971 -20.996 0 0 M V30 38 C 14.4552 -19.6455 0 0 M V30 39 N 15.5538 -18.8474 0 0 M V30 40 C 15.4118 -17.4969 0 0 M V30 41 C 16.5104 -16.6987 0 0 M V30 42 C 16.3685 -15.3482 0 0 M V30 43 N 17.4671 -14.5501 0 0 M V30 44 C 17.3251 -13.1996 0 0 M V30 45 C 18.4237 -12.4014 0 0 M V30 46 C 18.2818 -11.0509 0 0 M V30 47 C 19.6322 -10.909 0 0 M V30 48 C 18.1398 -9.7004 0 0 M V30 49 C 16.9313 -11.1929 0 0 M V30 50 O 19.6642 -12.9537 0 0 M V30 51 O 16.0846 -12.6473 0 0 M V30 52 O 14.1713 -16.9446 0 0 M V30 53 S 13.4986 -21.7942 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 2 1 M V30 2 2 3 1 M V30 3 2 4 2 M V30 4 1 5 2 M V30 5 1 7 6 CFG=1 M V30 6 1 8 6 M V30 7 1 13 6 M V30 8 1 10 7 M V30 9 1 14 7 M V30 10 2 9 8 M V30 11 1 17 8 M V30 12 1 16 9 M V30 13 1 12 9 M V30 14 1 11 10 M V30 15 1 10 23 CFG=3 M V30 16 1 11 18 CFG=3 M V30 17 1 15 11 M V30 18 2 13 12 M V30 19 1 15 14 M V30 20 1 15 20 CFG=1 M V30 21 1 24 16 M V30 22 2 19 16 M V30 23 2 21 17 M V30 24 1 25 18 M V30 25 1 21 19 M V30 26 1 22 20 M V30 27 1 29 22 M V30 28 1 26 25 M V30 29 2 27 25 M V30 30 1 28 25 M V30 31 1 30 29 M V30 32 2 31 29 M V30 33 1 32 29 M V30 34 1 33 30 M V30 35 1 34 33 M V30 36 2 35 33 M V30 37 1 36 33 M V30 38 1 47 34 M V30 39 1 38 37 M V30 40 1 53 37 M V30 41 1 39 38 M V30 42 1 40 39 M V30 43 1 41 40 M V30 44 2 52 40 M V30 45 1 42 41 M V30 46 1 43 42 M V30 47 1 44 43 M V30 48 1 45 44 M V30 49 2 51 44 M V30 50 1 46 45 M V30 51 1 50 45 M V30 52 1 47 46 M V30 53 1 48 46 M V30 54 1 49 46 M V30 55 1 1 53 M V30 END BOND M V30 END CTAB M END > HMDB01011 > Methacrylyl-CoA > SMP00032 $$$$ ISISHOST03240423032D 1 1.00000 0.00000 1070 24 26 0 1 0 999 V2000 1.1828 0.4621 0.0000 N 0 0 3 0 0 0 0 0 0 1.8069 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0.4207 0.2172 0.0000 C 0 0 2 0 0 0 0 0 0 1.4621 1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 2.5345 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 1.8897 -0.8103 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2517 0.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0.1655 -0.5207 0.0000 C 0 0 1 0 0 0 0 0 0 2.3138 1.2793 0.0000 N 0 0 0 0 0 0 0 0 0 3.2759 0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 2.6690 -1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9034 0.2517 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6483 -0.5207 0.0000 C 0 0 1 0 0 0 0 0 0 0.4069 -1.3069 0.0000 O 0 0 0 0 0 0 0 0 0 3.3724 -0.6414 0.0000 N 0 0 0 0 0 0 0 0 0 3.9276 0.7207 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6690 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 -1.3035 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3241 0.0000 0.0000 S 0 3 3 0 0 0 0 0 0 -3.0414 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2759 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7552 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4655 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1793 0.0034 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 M CHG 1 19 1 M END > HMDB00988 > S-Adenosylmethioninamine > SMP00033 $$$$ ACD/Labs01190913062D 40 39 0 0 0 0 0 0 0 0 1 V2000 31.2667 -9.8280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31.2667 -10.6530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.4102 -16.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9798 -8.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5536 -8.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9798 -12.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9812 -16.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6943 -9.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8392 -9.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6943 -11.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -13.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6957 -7.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5523 -9.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5523 -13.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2667 -8.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2667 -12.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1233 -11.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4102 -8.5905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4088 -7.3530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4102 -14.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6957 -14.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4088 -8.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9812 -8.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5523 -11.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9812 -9.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5523 -11.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1233 -8.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9812 -14.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1247 -8.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4088 -12.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -8.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9812 -13.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6943 -8.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6957 -15.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8392 -8.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6943 -11.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6957 -8.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8377 -12.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2667 -13.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5523 -8.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 34 1 0 0 0 0 4 33 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 34 2 0 0 0 0 8 33 2 0 0 0 0 9 35 2 0 0 0 0 10 36 2 0 0 0 0 11 38 2 0 0 0 0 12 37 2 0 0 0 0 13 40 2 0 0 0 0 14 39 2 0 0 0 0 15 23 1 0 0 0 0 15 40 1 0 0 0 0 16 24 1 0 0 0 0 16 39 1 0 0 0 0 17 30 1 0 0 0 0 17 38 1 0 0 0 0 18 29 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 21 34 1 0 0 0 0 22 27 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 40 1 0 0 0 0 32 39 1 0 0 0 0 M END > HMDB03337 > Oxidized glutathione > SMP00015; SMP00072 $$$$ ACD/Labs01160918432D 7 6 0 0 1 0 0 0 0 0 1 V2000 16.4025 -7.5677 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.5460 -6.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8315 -5.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4025 -5.9176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1170 -6.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1170 -7.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8315 -5.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > HMDB00574 > L-Cysteine > SMP00004; SMP00013; SMP00015; SMP00019; SMP00021; SMP00027; SMP00033; SMP00247; SMP00248; SMP00249; SMP00250; SMP00251; SMP00252; SMP00253; SMP00254; SMP00255; SMP00256; SMP00257; SMP00258; SMP00259; SMP00262; SMP00290; SMP00291; SMP00292; SMP00293; SMP00294; SMP00295; SMP00341 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 3 44 48 0 1 0 999 V2000 4.7069 0.5379 0.0000 N 0 0 3 0 0 0 0 0 0 3.9931 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 4.5172 -0.7172 0.0000 C 0 0 2 0 0 0 0 0 0 5.1379 1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 3.9862 1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 3.3379 0.3793 0.0000 N 0 0 0 0 0 0 0 0 0 3.8966 -0.2690 0.0000 O 0 0 0 0 0 0 0 0 0 4.2897 -1.4207 0.0000 C 0 0 1 0 0 0 0 0 0 4.6966 1.7448 0.0000 N 0 0 0 0 0 0 0 0 0 3.3310 1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 2.6793 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 3.2897 -0.7034 0.0000 C 0 0 1 0 0 0 0 0 0 3.5276 -1.4207 0.0000 C 0 0 1 0 0 0 0 0 0 4.7345 -2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 2.6759 1.5069 0.0000 N 0 0 0 0 0 0 0 0 0 3.3276 2.6379 0.0000 N 0 0 0 0 0 0 0 0 0 2.5828 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 3.0966 -2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 1.9793 -0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 1.1690 -0.4517 0.0000 P 0 0 3 0 0 0 0 0 0 0.1552 -0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 1.1690 -1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 1.1690 0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7828 -0.4517 0.0000 P 0 0 3 0 0 0 0 0 0 -1.5897 -0.4586 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7793 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7828 0.3897 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3724 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0724 -0.6931 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6966 -0.2793 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2690 -1.4586 0.0000 C 0 0 2 0 0 0 0 0 0 -4.3000 -0.7483 0.0000 C 0 0 2 0 0 0 0 0 0 -4.0448 -1.4759 0.0000 C 0 0 2 0 0 0 0 0 0 -2.8241 -2.0103 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0414 -0.0241 0.0000 N 0 3 0 0 0 0 0 0 0 -4.4690 -2.0655 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4655 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7586 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4621 1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7690 1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1345 1.4897 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8379 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8379 2.2345 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1655 1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 1 1 1 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 14 1 6 0 0 10 15 2 0 0 0 10 16 1 0 0 0 12 17 1 1 0 0 13 18 1 6 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 29 28 1 6 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 31 34 1 1 0 0 32 35 1 6 0 0 33 36 1 1 0 0 35 37 1 0 0 0 35 38 2 0 0 0 37 39 2 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 42 43 1 0 0 0 42 44 2 0 0 0 5 9 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 32 33 1 0 0 0 40 41 2 0 0 0 M CHG 1 35 1 M END > HMDB00902 > NAD > SMP00009; SMP00039; SMP00040; SMP00048; SMP00057; SMP00071; SMP00072; SMP00124; SMP00127; SMP00128; SMP00129; SMP00355 $$$$ ISISHOST03240423062D 1 1.00000 0.00000 1989 25 26 0 1 0 999 V2000 -2.6690 0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 -2.0138 0.4310 0.0000 C 0 0 1 0 0 0 0 0 0 -3.3207 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6724 0.0517 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0138 -0.3276 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3552 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3207 -0.3276 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6690 -0.7103 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3517 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6931 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6897 -0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0.0552 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0345 -0.6793 0.0000 C 0 0 2 0 0 0 0 0 0 0.7207 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0.6069 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0241 -1.4276 0.0000 O 0 0 0 0 0 0 0 0 0 1.3759 0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 1.2621 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 2.0207 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 1.9069 -0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 2.6724 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 2.7103 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 3.3207 0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 2.6828 -0.2310 0.0000 O 0 0 0 0 0 0 0 0 0 3.4897 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 6 0 0 2 5 1 0 0 0 2 6 1 6 0 0 3 7 1 0 0 0 5 8 1 0 0 0 5 9 1 1 0 0 6 10 1 0 0 0 9 11 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 16 1 6 0 0 14 17 1 0 0 0 15 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 7 4 1 6 0 0 7 8 1 0 0 0 M END > HMDB01452 > Thromboxane A2 > SMP00075; SMP00077; SMP00083; SMP00084; SMP00085; SMP00086; SMP00087; SMP00093; SMP00094; SMP00096; SMP00098; SMP00101; SMP00102; SMP00104; SMP00106; SMP00109; SMP00113; SMP00114; SMP00116; SMP00120; SMP00260; SMP00261; SMP00263; SMP00264; SMP00265; SMP00266; SMP00267; SMP00289 $$$$ ACD/Labs11210819242D 36 38 0 0 1 0 0 0 0 0 1 V2000 14.6775 -14.2322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.3921 -12.9946 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 16.9072 -10.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2486 -15.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7463 -12.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9473 -11.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -15.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2486 -17.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -16.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1065 -12.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -16.7072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6775 -13.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -14.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3552 -10.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5026 -14.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9796 -12.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8525 -14.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8046 -13.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0565 -7.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0498 -9.5989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2059 -8.7590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5748 -11.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1268 -11.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8210 -11.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7143 -10.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2486 -16.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -16.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9631 -16.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5341 -15.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9631 -15.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1065 -11.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 -15.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8703 -9.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5648 -8.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9005 -8.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7209 -8.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 15 1 6 0 0 0 1 17 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 1 0 0 0 2 18 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 22 5 1 6 0 0 0 23 6 1 6 0 0 0 30 7 1 6 0 0 0 26 8 1 1 0 0 0 27 9 1 1 0 0 0 10 31 1 0 0 0 0 28 11 1 6 0 0 0 13 32 1 0 0 0 0 14 33 2 0 0 0 0 19 36 2 0 0 0 0 25 20 1 1 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 33 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 1 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 1 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > HMDB00302 > Uridine diphosphategalactose > SMP00010; SMP00043 $$$$ 17 17 0 0 1 0 0 0 0 0999 V2000 28.0298 -20.3969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0298 -21.7976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2436 -19.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8159 -19.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2436 -22.4511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8159 -22.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4574 -20.3969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4574 -21.7976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2436 -23.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6712 -19.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6712 -22.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6021 -20.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5264 -19.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3126 -18.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0988 -19.6500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 32.8850 -18.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0988 -21.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 2 6 1 1 0 0 3 7 1 0 0 0 5 8 1 0 0 0 5 9 1 1 0 0 7 10 1 1 0 0 8 11 1 6 0 0 7 8 1 0 0 0 4 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 10 1 0 0 0 M END > HMDB06790 > Galactosylglycerol > SMP00043 $$$$ ISISHOST03240423102D 1 1.00000 0.00000 3816 13 12 0 0 0 999 V2000 0.4793 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0.4759 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3138 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 1.1310 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3655 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 1.1207 -0.9414 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0966 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 1.7793 0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 1.1241 1.6655 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0345 -0.5310 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3621 -1.7552 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0966 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8379 -0.4069 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 2 0 0 0 7 12 1 0 0 0 12 13 2 0 0 0 M END > HMDB01330 > 2-Amino-3-carboxymuconic acid semialdehyde > SMP00063 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 441 28 29 0 1 0 999 V2000 2.9552 0.3828 0.0000 N 0 0 3 0 0 0 0 0 0 2.1655 0.1241 0.0000 C 0 0 2 0 0 0 0 0 0 3.5759 -0.1690 0.0000 C 0 0 0 0 0 0 0 0 0 3.1276 1.1931 0.0000 C 0 0 0 0 0 0 0 0 0 1.5207 0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 1.9207 -0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 4.3655 0.0931 0.0000 N 0 0 0 0 0 0 0 0 0 3.4103 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 3.9103 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0.8448 0.1034 0.0000 C 0 0 1 0 0 0 0 0 0 1.0931 -0.6862 0.0000 C 0 0 1 0 0 0 0 0 0 4.5345 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0.0552 0.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0.6034 -1.3483 0.0000 O 0 0 0 0 0 0 0 0 0 5.3207 1.1621 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5552 -0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3793 -0.1966 0.0000 P 0 0 3 0 0 0 0 0 0 -2.2034 -0.1966 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3828 -1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3828 0.6276 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0276 -0.1931 0.0000 P 0 0 3 0 0 0 0 0 0 -3.8552 -0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0345 -1.0172 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0345 0.6310 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6793 -0.1897 0.0000 P 0 0 3 0 0 0 0 0 0 -4.6828 -1.0138 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5035 -0.1828 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6828 0.6379 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 10 13 1 1 0 0 11 14 1 6 0 0 12 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 M END > HMDB00998 > dCTP > SMP00046 $$$$ Palmitic acid.mol ChemDraw06130516332D 18 17 0 0 0 0 0 0 0 0999 V2000 4.6441 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 1 17 2 0 1 18 1 0 M END > HMDB00220 > Palmitic acid > SMP00039; SMP00051; SMP00054; SMP00383; SMP00391 $$$$ ACD/Labs11260814162D 1 0 0 0 0 0 0 0 0 0 2 V2000 27.7722 -17.1097 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 M CHG 1 1 1 M END > HMDB00588 > Sodium > SMP00078; SMP00080; SMP00081; SMP00088; SMP00090; SMP00091; SMP00097; SMP00100; SMP00103; SMP00105; SMP00108; SMP00110; SMP00115; SMP00118; SMP00121; SMP00122; SMP00132; SMP00133; SMP00134; SMP00135; SMP00145; SMP00146; SMP00147; SMP00148; SMP00149; SMP00150; SMP00151; SMP00152; SMP00153; SMP00154; SMP00155; SMP00156; SMP00157; SMP00323; SMP00324; SMP00325; SMP00326; SMP00327; SMP00328; SMP00329; SMP00330; SMP00331; SMP00332; SMP00359; SMP00375; SMP00392; SMP00393; SMP00394; SMP00395; SMP00396; SMP00397; SMP00398; SMP00399; SMP00400; SMP00401; SMP00402; SMP00403; SMP00404 $$$$ ACD/Labs01280914162D 42 42 0 0 0 0 0 0 0 0 1 V2000 12.4278 -28.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4278 -30.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0351 -30.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7315 -32.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6425 -16.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3389 -20.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3389 -18.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6425 -14.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4907 -16.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1871 -20.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9462 -12.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0351 -22.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0351 -24.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7944 -12.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4907 -18.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9462 -10.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7944 -14.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1871 -22.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8833 -24.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7315 -26.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 -8.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 -10.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8833 -26.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2498 -8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7315 -28.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3389 -16.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0351 -20.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6425 -12.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2498 -6.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7315 -24.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8833 -28.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5797 -28.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9462 -8.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8833 -30.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5797 -30.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4018 -6.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0351 -28.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7315 -30.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4018 -4.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2498 -4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5536 -4.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4278 -32.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 35 1 0 0 0 0 2 42 1 0 0 0 0 3 34 2 0 0 0 0 4 38 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 26 1 0 0 0 0 10 18 2 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 16 22 1 0 0 0 0 19 23 2 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 24 29 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 29 36 1 0 0 0 0 31 34 1 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 34 38 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 M END > HMDB06820 > 2-Hexaprenyl-3-methyl-5-hydroxy-6-methoxy-1,4-benzoquinone > SMP00065 $$$$ ACD/Labs11230913152D 16 16 0 0 1 0 0 0 0 0 1 V2000 13.0958 -11.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2476 -10.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0958 -12.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3995 -11.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2476 -13.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3995 -12.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9440 -10.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2476 -9.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9440 -13.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5513 -10.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2476 -14.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3681 -13.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0381 -11.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8549 -11.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5513 -13.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7031 -12.5541 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 1 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 8 1 6 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 1 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 1 0 0 0 6 15 1 6 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 M END > HMDB01313 > D-Myo-inositol 4-phosphate > SMP00011 $$$$ ACD/Labs09250817252D 27 27 0 0 1 0 0 0 0 0 1 V2000 24.1252 -16.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9734 -15.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9734 -14.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8216 -13.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6698 -14.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6698 -15.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8216 -16.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8216 -17.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 -16.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5180 -13.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8216 -12.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1252 -13.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9734 -11.9264 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24.1252 -12.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8216 -11.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1252 -11.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1252 -9.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2771 -9.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4253 -9.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5807 -9.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7289 -9.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8843 -9.2913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2807 -7.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4343 -7.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5843 -7.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4379 -5.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7217 -11.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 1 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 1 0 0 0 6 7 1 0 0 0 0 6 9 1 6 0 0 0 7 8 1 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 15 13 1 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 23 18 1 6 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 27 21 1 0 0 0 0 M END > HMDB06953 > 1-Phosphatidyl-D-myo-inositol > SMP00011 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 524 12 12 0 0 0 999 V2000 -0.2379 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0.4759 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9552 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2379 0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0.4759 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1897 0.1379 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9552 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4793 1.3759 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2379 -1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6690 -1.5138 0.0000 O 0 0 0 0 0 0 0 0 0 1.1931 0.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0.4793 2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 8 12 2 0 0 0 7 9 1 0 0 0 M END > HMDB00130 > Homogentisic acid > SMP00006; SMP00008; SMP00169 $$$$ HMDB03873.mol ChemDraw05160713492D 36 39 0 0 0 0 0 0 0 0999 V2000 -3.7058 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7058 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -2.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -1.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -0.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -3.4039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -0.9289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9061 0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -2.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -2.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 -3.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4203 -2.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 2.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 3.4039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 2.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 5 18 1 1 4 19 1 1 9 20 1 1 12 21 1 1 17 22 1 1 22 23 1 6 13 24 1 6 10 25 1 6 11 26 1 6 8 27 1 6 2 28 1 6 22 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 2 0 32 36 1 1 M END > HMDB03873 > 3a,7a,12a-Trihydroxy-5b-cholestanoic acid > SMP00035; SMP00316 $$$$ ACD/Labs01050915302D 24 23 0 0 1 0 0 0 0 0 1 V2000 36.1339 -11.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0456 -11.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9571 -11.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2223 -11.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8688 -11.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3090 -12.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8803 -12.7719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8802 -12.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0320 -13.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1838 -12.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3356 -13.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4874 -12.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6392 -13.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7910 -12.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9428 -13.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0946 -12.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2464 -13.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3982 -12.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5500 -13.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7018 -12.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8536 -13.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0054 -12.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1572 -13.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1572 -14.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 6 0 0 0 2 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 6 1 0 0 0 0 23 24 2 0 0 0 0 M END > HMDB11533 > MG(0:0/16:0/0:0) > SMP00039; SMP00391 $$$$ Untitled Document-4 ChemDraw06040711372D 24 23 0 0 0 0 0 0 0 0999 V2000 -4.2087 4.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4035 4.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 3.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 2.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -2.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -3.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -3.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -2.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6505 -3.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -4.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -3.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -0.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -0.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 15 14 1 0 16 15 2 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 20 22 2 0 16 17 1 0 14 13 1 0 7 8 1 0 9 23 1 1 23 24 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 23 24 M SBL 1 1 22 M SMT 1 ^OOH M SBV 1 22 0.5582 0.6075 M END > HMDB04243 > 12(S)-HPETE > SMP00075 $$$$ ACD/Labs0615071040 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 19 19 0 0 0 M V30 BEGIN ATOM M V30 1 O 21.9135 -20.3575 0 0 M V30 2 O 18.4581 -15.7025 0 0 M V30 3 O 20.7616 -11.7125 0 0 M V30 4 O 16.1544 -19.6925 0 0 M V30 5 N 21.9135 -13.7075 0 0 M V30 6 N 17.3063 -17.6975 0 0 M V30 7 C 20.7616 -15.7025 0 0 M V30 8 C 19.6098 -17.6975 0 0 M V30 9 C 20.7616 -14.3725 0 0 M V30 10 C 19.6098 -16.3675 0 0 M V30 11 C 18.4581 -18.3625 0 0 M V30 12 C 20.7616 -18.3625 0 0 M V30 13 C 20.7616 -19.6925 0 0 M V30 14 C 18.4581 -19.6925 0 0 M V30 15 C 19.6098 -20.3575 0 0 M V30 16 C 21.9135 -12.3775 0 0 M V30 17 C 23.0653 -11.7125 0 0 M V30 18 C 16.1544 -18.3625 0 0 M V30 19 C 21.9135 -21.6875 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 13 M V30 2 1 1 19 M V30 3 2 2 10 M V30 4 2 3 16 M V30 5 2 4 18 M V30 6 1 5 9 M V30 7 1 5 16 M V30 8 1 6 11 M V30 9 1 6 18 M V30 10 1 7 9 M V30 11 1 7 10 M V30 12 1 8 10 M V30 13 2 8 11 M V30 14 1 8 12 M V30 15 1 11 14 M V30 16 2 12 13 M V30 17 1 13 15 M V30 18 2 14 15 M V30 19 1 16 17 M V30 END BOND M V30 END CTAB M END > HMDB04259 > Acetyl-N-formyl-5-methoxykynurenamine > SMP00063 $$$$ ACD/Labs06170915082D 16 16 0 0 0 0 0 0 0 0 1 V2000 20.6323 -20.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2972 -19.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6323 -18.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2972 -17.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 -17.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6323 -16.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2972 -15.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6323 -13.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2972 -12.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3026 -13.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6376 -15.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3026 -16.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6376 -17.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 -19.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2919 -20.8246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2919 -18.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > HMDB12819 > 5-Hydroxykynurenine > SMP00063 $$$$ HMDB03759.mol ChemDraw05160713482D 27 30 0 0 0 0 0 0 0 0999 V2000 -2.3522 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3522 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -1.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -1.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 0.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -2.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -1.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 2.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 11 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 2 18 2 0 17 19 1 1 12 20 1 1 9 21 1 1 5 22 1 1 4 23 1 6 10 24 1 6 19 25 2 0 19 26 1 0 11 27 1 6 M END > HMDB03759 > 5a-Pregnane-3,20-dione > SMP00130 $$$$ Ornithine.mol ChemDraw06060511292D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.4289 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 6 1 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 1 8 2 0 1 9 1 0 M END > HMDB00214 > Ornithine > SMP00020; SMP00059; SMP00205; SMP00207; SMP00360; SMP00363 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 556 7 6 0 0 0 999 V2000 -0.0069 -0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3793 0.0552 0.0000 N 0 3 3 0 0 0 0 0 0 0.7414 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0.5517 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1931 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8310 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 1.1207 0.0517 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 M CHG 1 2 1 M END > HMDB01252 > Betaine aldehyde > SMP00123 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 22 6 5 0 0 0 999 V2000 -0.3241 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0.3241 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9724 -0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3241 0.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0.3241 -0.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0.9724 0.1897 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 M END > HMDB00243 > Pyruvic acid > SMP00004; SMP00009; SMP00013; SMP00040; SMP00055; SMP00057; SMP00059; SMP00060; SMP00127; SMP00128; SMP00136; SMP00192; SMP00196; SMP00334; SMP00350; SMP00391 $$$$ ACD/Labs11210817532D 20 19 0 0 1 0 0 0 0 0 1 V2000 13.9687 -11.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6832 -10.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2542 -10.8527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9687 -12.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3977 -11.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6832 -10.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5398 -11.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2542 -12.5027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.1122 -10.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8252 -10.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5398 -12.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8267 -11.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1108 -11.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5411 -10.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8267 -12.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3963 -10.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -11.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3963 -10.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9673 -10.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6818 -12.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END > HMDB00125 > Glutathione > SMP00015; SMP00072; SMP00183; SMP00337 $$$$ ISISHOST03240423022D 1 1.00000 0.00000 606 11 11 0 0 0 999 V2000 -0.2379 0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0.4207 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2414 1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8897 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4207 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 1.0690 0.2793 0.0000 N 0 0 0 0 0 0 0 0 0 0.4103 1.4000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8931 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8897 -0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2379 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 1.0690 -1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 9 10 2 0 0 0 M END > HMDB01476 > 3-Hydroxyanthranilic acid > SMP00063 $$$$ 644350 Marvin 08140616172D 54 57 0 0 1 0 999 V2000 1.9058 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 1.1950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -2.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 0.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1626 1.8546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -1.6629 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2059 -0.9484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0831 1.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1806 0.1786 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9184 -0.2339 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.6096 -0.6464 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 12.3603 0.5967 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 11.6227 1.8857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -0.9484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9683 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1806 -0.6464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3999 -0.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8951 -1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -1.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3999 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3669 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6096 0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8818 1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8951 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0934 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 -0.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -1.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5250 1.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0850 2.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0525 -0.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8003 0.3359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -1.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -0.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 0.2699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -0.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 -0.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1108 -1.3027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 -1.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9566 -1.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -1.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 -1.4508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2410 0.9162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -1.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 0.9235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6001 -1.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 34 1 0 0 0 0 2 20 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 21 1 0 0 0 0 14 7 1 6 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 24 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 17 1 0 0 0 0 9 23 2 0 0 0 0 9 27 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 10 28 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 11 38 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 39 1 0 0 0 0 13 24 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 1 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 22 29 1 0 0 0 0 23 50 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 33 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > HMDB01354 > 5,10-Methenyltetrahydrofolic acid > SMP00053 $$$$ ACD/Labs0622071317 0 0 0 0 0 0 0 0 0 0999 V3000 M V30 BEGIN CTAB M V30 COUNTS 57 60 0 0 1 M V30 BEGIN ATOM M V30 1 S 35.9923 -15.5328 0 0 M V30 2 P 14.5851 -14.9987 0 0 M V30 3 P 18.7359 -16.6476 0 0 M V30 4 P 21.0275 -16.4109 0 0 M V30 5 O 15.3642 -18.9948 0 0 M V30 6 O 13.6933 -15.9856 0 0 M V30 7 O 11.9882 -18.3238 0 0 M V30 8 O 17.6582 -17.4276 0 0 M V30 9 O 15.4769 -14.0116 0 0 M V30 10 O 13.5981 -14.1067 0 0 M V30 11 O 19.8132 -15.8677 0 0 M V30 12 O 22.2419 -16.9539 0 0 M V30 13 O 15.572 -15.8904 0 0 M V30 14 O 18.8064 -17.7253 0 0 M V30 15 O 25.8846 -18.5834 0 0 M V30 16 O 17.9559 -15.5702 0 0 M V30 17 O 21.5707 -15.1965 0 0 M V30 18 O 20.972 -17.6916 0 0 M V30 19 O 26.6885 -15.1572 0 0 M V30 20 O 31.272 -14.6833 0 0 M V30 21 O 37.3434 -17.3991 0 0 M V30 22 N 13.6853 -20.6681 0 0 M V30 23 N 13.6853 -22.8088 0 0 M V30 24 N 11.2745 -20.4082 0 0 M V30 25 N 10.1225 -22.4036 0 0 M V30 26 N 11.2745 -24.3988 0 0 M V30 27 N 28.0396 -17.0234 0 0 M V30 28 N 32.623 -16.5496 0 0 M V30 29 C 14.1021 -17.2512 0 0 M V30 30 C 13.3183 -18.326 0 0 M V30 31 C 15.3666 -17.6646 0 0 M V30 32 C 14.0984 -19.4037 0 0 M V30 33 C 16.444 -16.8846 0 0 M V30 34 C 12.4265 -21.0734 0 0 M V30 35 C 14.4615 -21.7385 0 0 M V30 36 C 12.4265 -22.4036 0 0 M V30 37 C 24.5335 -16.7171 0 0 M V30 38 C 25.7477 -17.2603 0 0 M V30 39 C 23.3192 -16.1741 0 0 M V30 40 C 11.2745 -23.0687 0 0 M V30 41 C 25.0767 -15.5028 0 0 M V30 42 C 23.9903 -17.9315 0 0 M V30 43 C 10.1225 -21.0734 0 0 M V30 44 C 26.8252 -16.4804 0 0 M V30 45 C 29.117 -16.2434 0 0 M V30 46 C 30.3312 -16.7866 0 0 M V30 47 C 31.4087 -16.0065 0 0 M V30 48 C 33.7005 -15.7697 0 0 M V30 49 C 34.9147 -16.3129 0 0 M V30 50 C 37.2065 -16.076 0 0 M V30 51 C 38.284 -15.296 0 0 M V30 52 C 39.4983 -15.839 0 0 M V30 53 C 40.5758 -15.0591 0 0 M V30 54 C 39.635 -17.1622 0 0 M V30 55 C 41.79 -15.6023 0 0 M V30 56 C 40.8494 -17.7054 0 0 M V30 57 C 41.9267 -16.9254 0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 49 M V30 2 1 1 50 M V30 3 1 2 6 M V30 4 1 2 9 M V30 5 1 2 10 M V30 6 2 2 13 M V30 7 1 3 8 M V30 8 1 3 11 M V30 9 1 3 14 M V30 10 2 3 16 M V30 11 1 4 11 M V30 12 1 4 12 M V30 13 1 4 17 M V30 14 2 4 18 M V30 15 1 5 31 M V30 16 1 5 32 M V30 17 1 29 6 CFG=3 M V30 18 1 30 7 CFG=3 M V30 19 1 8 33 M V30 20 1 12 39 M V30 21 1 38 15 CFG=3 M V30 22 2 19 44 M V30 23 2 20 47 M V30 24 2 21 50 M V30 25 1 32 22 CFG=1 M V30 26 1 22 34 M V30 27 1 22 35 M V30 28 2 23 35 M V30 29 1 23 36 M V30 30 2 24 34 M V30 31 1 24 43 M V30 32 1 25 40 M V30 33 2 25 43 M V30 34 1 26 40 M V30 35 1 27 44 M V30 36 1 27 45 M V30 37 1 28 47 M V30 38 1 28 48 M V30 39 1 29 30 M V30 40 1 29 31 M V30 41 1 30 32 M V30 42 1 31 33 CFG=1 M V30 43 1 34 36 M V30 44 2 36 40 M V30 45 1 37 38 M V30 46 1 37 39 M V30 47 1 37 41 M V30 48 1 37 42 M V30 49 1 38 44 M V30 50 1 45 46 M V30 51 1 46 47 M V30 52 1 48 49 M V30 53 1 50 51 M V30 54 1 51 52 M V30 55 2 52 53 M V30 56 1 52 54 M V30 57 1 53 55 M V30 58 2 54 56 M V30 59 2 55 57 M V30 60 1 56 57 M V30 END BOND M V30 END CTAB M END > HMDB06503 > Phenylacetyl-CoA > SMP00126 $$$$ 16 16 0 0 1 0 0 0 0 0999 V2000 18.3887 -14.1171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2726 -13.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9796 -15.4397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1393 -15.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0665 -12.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1812 -14.1623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6090 -15.4397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7732 -16.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5470 -15.2802 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 20.5300 -12.9264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8975 -13.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8462 -16.5498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8989 -15.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5470 -16.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5470 -13.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0789 -14.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 1 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 1 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 1 1 0 0 7 12 1 6 0 0 9 13 1 0 0 0 9 14 1 0 0 0 9 15 2 0 0 0 11 16 1 0 0 0 6 7 1 0 0 0 M END > HMDB06800 > Beta-D-Fructose 2-phosphate > SMP00064 $$$$ ISISHOST03240423062D 1 1.00000 0.00000 2251 14 14 0 1 0 999 V2000 1.5897 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 1.5897 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0.8759 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 2.3103 0.5621 0.0000 I 0 0 0 0 0 0 0 0 0 0.8759 -1.0966 0.0000 C 0 0 0 0 0 0 0 0 0 2.3103 -1.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0.1552 0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0.1552 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5655 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2828 0.1483 0.0000 C 0 0 1 0 0 0 0 0 0 -2.0035 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2828 -0.6793 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7207 0.1483 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0035 1.3897 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 5 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 6 0 0 11 13 1 0 0 0 11 14 2 0 0 0 7 8 2 0 0 0 M END > HMDB00021 > Iodotyrosine > SMP00006 $$$$ ISISHOST03240423052D 1 1.00000 0.00000 1673 34 36 0 1 0 999 V2000 -0.5138 -0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5138 0.3414 0.0000 C 0 0 2 0 0 0 0 0 0 -1.5035 -0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0.1414 -0.7793 0.0000 C 0 0 1 0 0 0 0 0 0 0.1414 0.7207 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1621 0.7172 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6483 -1.2310 0.0000 C 0 0 1 0 0 0 0 0 0 0.7931 -0.4034 0.0000 C 0 0 2 0 0 0 0 0 0 0.1414 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0.7931 0.3414 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8103 0.3414 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3000 -0.8552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6483 -1.9793 0.0000 C 0 0 1 0 0 0 0 0 0 1.4414 -0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 1.9586 0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9552 -1.2310 0.0000 C 0 0 1 0 0 0 0 0 0 -3.3000 -2.3552 0.0000 C 0 0 2 0 0 0 0 0 0 -2.0000 -2.3552 0.0000 O 0 0 0 0 0 0 0 0 0 3.0172 1.5483 0.0000 C 0 0 2 0 0 0 0 0 0 -3.9552 -1.9793 0.0000 C 0 0 2 0 0 0 0 0 0 -4.6034 -0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3000 -3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 3.0172 2.2966 0.0000 C 0 0 2 0 0 0 0 0 0 3.6724 1.1759 0.0000 C 0 0 1 0 0 0 0 0 0 -4.6000 -2.3552 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2552 -1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 3.6724 2.6759 0.0000 O 0 0 0 0 0 0 0 0 0 2.3655 2.6724 0.0000 C 0 0 0 0 0 0 0 0 0 4.3207 1.5483 0.0000 C 0 0 2 0 0 0 0 0 0 3.6724 0.4207 0.0000 O 0 0 0 0 0 0 0 0 0 4.3207 2.2966 0.0000 C 0 0 3 0 0 0 0 0 0 1.6586 2.2690 0.0000 O 0 0 0 0 0 0 0 0 0 4.9724 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 4.9724 2.6759 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 6 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 1 0 0 7 3 1 6 0 0 4 8 1 0 0 0 4 9 1 1 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 7 13 1 0 0 0 8 14 1 6 0 0 10 15 1 6 0 0 12 16 1 0 0 0 13 17 1 0 0 0 13 18 1 6 0 0 19 15 1 6 0 0 16 20 1 0 0 0 16 21 1 1 0 0 17 22 1 1 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 25 1 6 0 0 21 26 1 0 0 0 23 27 1 0 0 0 23 28 1 1 0 0 24 29 1 0 0 0 24 30 1 1 0 0 27 31 1 0 0 0 28 32 1 0 0 0 29 33 1 6 0 0 31 34 1 4 0 0 8 10 1 0 0 0 17 20 1 0 0 0 29 31 1 0 0 0 M END > HMDB01262 > Maltotriose > SMP00043 $$$$ ACD/Labs01190920552D 26 28 0 0 1 0 0 0 0 0 1 V2000 15.6185 -8.8074 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8329 -10.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7714 -9.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7683 -11.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9639 -5.2279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0242 -6.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0604 -12.3236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0604 -13.6514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5652 -12.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8508 -13.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5652 -14.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8578 -6.4522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1032 -10.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1017 -11.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3190 -10.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3166 -11.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0654 -9.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2798 -12.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5419 -12.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2798 -13.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3649 -8.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9180 -7.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5652 -13.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6645 -6.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8508 -12.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2175 -6.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 13 3 1 1 0 0 0 14 4 1 1 0 0 0 5 26 1 0 0 0 0 6 26 2 0 0 0 0 16 7 1 6 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 20 1 0 0 0 0 9 18 2 0 0 0 0 9 25 1 0 0 0 0 10 23 1 0 0 0 0 10 25 2 0 0 0 0 11 23 1 0 0 0 0 24 12 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 6 0 0 0 18 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 M END > HMDB00939 > S-Adenosylhomocysteine > SMP00033; SMP00123; SMP00214 $$$$ ACD/Labs01190916462D 7 6 0 0 0 0 0 0 0 0 1 V2000 30.5646 -6.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4127 -4.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1090 -6.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9572 -6.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4127 -6.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2610 -6.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2610 -8.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > HMDB01862 > 2-Ethylacrylic acid > SMP00074 $$$$ ISISHOST03240423012D 1 1.00000 0.00000 53 31 33 0 1 0 999 V2000 2.2172 0.9345 0.0000 N 0 0 3 0 0 0 0 0 0 1.7414 -0.3207 0.0000 C 0 0 1 0 0 0 0 0 0 1.5035 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 2.6552 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 1.5138 -1.0241 0.0000 C 0 0 1 0 0 0 0 0 0 1.1207 0.1276 0.0000 O 0 0 0 0 0 0 0 0 0 1.5069 1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0.8448 0.7931 0.0000 N 0 0 0 0 0 0 0 0 0 2.2207 2.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0.7517 -1.0241 0.0000 C 0 0 1 0 0 0 0 0 0 1.9586 -1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0.5138 -0.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0.8552 2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0.2103 1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0.3207 -1.6345 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2000 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0.1966 1.9276 0.0000 N 0 0 0 0 0 0 0 0 0 0.8586 3.0517 0.0000 N 0 0 0 0 0 0 0 0 0 0.3207 -2.3828 0.0000 P 0 0 3 0 0 0 0 0 0 -0.9517 -0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 0.3207 -3.1345 0.0000 O 0 0 0 0 0 0 0 0 0 1.0690 -2.3828 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4310 -2.3828 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7000 -0.0897 0.0000 P 0 0 3 0 0 0 0 0 0 -2.4517 -0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7000 -0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7000 0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2000 -0.0897 0.0000 S 0 0 3 0 0 0 0 0 0 -3.2000 -0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9517 -0.0897 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2000 0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 6 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 2 0 0 0 10 15 1 6 0 0 12 16 1 1 0 0 13 17 2 0 0 0 13 18 1 0 0 0 15 19 1 0 0 0 16 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 19 23 2 0 0 0 20 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 28 31 2 0 0 0 7 9 1 0 0 0 10 12 1 0 0 0 14 17 1 0 0 0 M END > HMDB01134 > Phosphoadenosine phosphosulfate > SMP00041 $$$$ Taurine.mol ChemDraw06060511332D 7 6 0 0 0 0 0 0 0 0999 V2000 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 M END > HMDB00251 > Taurine > SMP00021; SMP00035 $$$$ ACD/Labs12180814572D 24 23 0 0 1 0 0 0 0 0 1 V2000 22.0538 -18.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7682 -18.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6248 -14.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1958 -14.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9117 -21.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9117 -22.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1972 -20.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6262 -22.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1972 -20.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7682 -20.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4827 -19.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0538 -19.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6262 -23.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1958 -16.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1958 -17.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3392 -20.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9103 -15.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4813 -17.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1958 -18.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6248 -19.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4813 -18.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1958 -19.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9103 -20.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9103 -15.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 12 1 1 6 0 0 0 3 24 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 17 24 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 23 2 0 0 0 0 M END > HMDB04692 > 12(R)-HPETE > SMP00075 $$$$ ACD/Labs11240900382D 14 13 0 0 0 0 0 0 0 0 1 V2000 23.7905 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8889 -15.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 -13.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0037 -15.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5610 -13.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1184 -15.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6758 -13.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2332 -15.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7905 -13.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 -10.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5610 -10.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6758 -10.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3479 -9.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2332 -9.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 10 3 2 0 0 0 0 11 5 2 0 0 0 0 12 7 2 0 0 0 0 1 9 1 0 0 0 0 13 1 1 0 0 0 0 14 1 2 0 0 0 0 M END > HMDB02052 > Maleylacetoacetic acid > SMP00006; SMP00008; SMP00218 $$$$ ACD/Labs11060814092D 33 36 0 0 1 0 0 0 0 0 1 V2000 20.4788 -16.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3411 -14.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9790 -16.8734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6626 -9.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4718 -8.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0479 -11.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8065 -14.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4948 -12.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6498 -11.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9507 -10.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2388 -12.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3086 -14.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5269 -16.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5029 -16.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6547 -15.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6547 -18.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9583 -18.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9583 -14.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3617 -9.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9378 -12.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8065 -17.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5029 -17.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5269 -13.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2619 -15.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9583 -15.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1101 -17.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1101 -13.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1101 -16.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8065 -16.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2619 -14.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3511 -18.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2619 -18.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1101 -12.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 29 7 1 1 0 0 0 30 8 1 1 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 21 16 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 18 27 1 0 0 0 0 20 23 1 0 0 0 0 21 29 1 0 0 0 0 22 31 2 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 6 0 0 0 27 33 1 1 0 0 0 27 30 1 0 0 0 0 25 3 1 6 0 0 0 27 2 1 6 0 0 0 24 1 1 1 0 0 0 M END > HMDB06887 > 7a,12a-Dihydroxy-5b-cholestan-3-one >