MonarchInit/C3PO huggingface dataset:
Compound: (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 3-oxododecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC(O)=O
Compound: (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA(4-)
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-decenedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCC(O)=O
Compound: (S)-3-hydroxydecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCC(O)=O
Compound: 3-oxodecanedioyl-CoA
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC(O)=O
Compound: (3S,6Z,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3S,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: alloxan
SMILES: O=C1NC(=O)C(=O)C(=O)N1
Compound: dialuric acid
SMILES: OC1C(=O)NC(=O)NC1=O
Compound: (R)-3-hydroxyicosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxystearoyl-CoA
SMILES: CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxybehenoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R)-3-hydroxytetracosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxyhexacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxyoctacosanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 5'-TCGAGCTGCCTTCAGTCGT-3'
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O
Compound: (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 5'-CGTGCTGTTTTTTTTTG-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(O)=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O
Compound: (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (R)-3-hydroxytriacontanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: trans-octacos-2-enoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: trans-2-triacontenoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: 11-cis-retinyl group
SMILES: CC\C=C(C)\C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Compound: triacontanoyl-CoA
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: monobutyrin
SMILES: CCCC(=O)OCC(O)CO
Compound: (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,11Z)-3-hydroxyicosenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z)-icosadienoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,13Z)-3-hydroxydocosenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA(4-)
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,13Z)-docosadienoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,15Z)-3-hydroxytetracosenoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,15Z)-tetracosadienoyl-CoA
SMILES: CCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,11Z,14Z)-3-hydroxyicosadienoyl-CoA
SMILES: CCCCC\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 6-oxocyclohex-1-ene-1-carbonyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O
Compound: 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O
Compound: (2E,11Z,14Z)-icosatrienoyl-CoA
SMILES: CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (11Z,14Z)-icosadienoyl-CoA
SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1,2-dibutyrin
SMILES: CCCC(=O)OCC(CO)OC(=O)CCC
Compound: (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 1,3-dibutyrin
SMILES: CCCC(=O)OCC(O)COC(=O)CCC
Compound: (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 2-iminobutanoic acid zwitterion
SMILES: CCC(=[NH2+])C([O-])=O
Compound: (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (9Z,12Z)-hexadecadienoyl-CoA(4-)
SMILES: CCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (11Z)-3-oxooctadecenoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,15Z,18Z,21Z,24Z)-3-hydroxytriacontatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,11Z)-3-hydroxyoctadecenoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z)-octadecadienoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (13Z)-3-oxoicosenoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,13Z)-3-hydroxyicosenoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (2E,13Z)-icosadienoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (13Z)-icosenoyl-CoA(4-)
SMILES: CCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Compound: (3R,17Z,20Z,23Z,26Z)-3-hydroxydotriacontatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 2-ammonioprop-2-enoate
SMILES: [NH3+]C(=C)C([O-])=O
Compound: (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: Nudicauline
SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14
Compound: (3R,21Z,24Z,27Z,30Z)-3-hydroxyhexatriacontatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: chartaceone A1
SMILES: OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1
Compound: chartaceone A2
SMILES: OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@H](CC(=O)c2c1O)c1ccccc1
Compound: Nummularine F
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)CN(C)C)Oc2ccc(cc2)\C=C/NC1=O
Compound: chartaceone A3
SMILES: OC(=O)CCC[C@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1
Compound: chartaceone A4
SMILES: OC(=O)CCC[C@@H](\C=C\c1ccccc1)c1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1
Compound: Nuttalline
SMILES: O[C@H]1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]1CCCCN1C3
Compound: (25R)-cholest-5-ene-3beta,26-diol
SMILES: C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: (25R)-7alpha,26-dihydroxycholesterol
SMILES: C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Compound: ADP-alpha-D-ribose 1'',2''-cyclic phosphate(3-)
SMILES: Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O
Compound: 2-chloro-1,4-phenylenediamine sulfate
SMILES: OS(O)(=O)=O.Nc1ccc(N)c(Cl)c1
Compound: 2-chloro-1,4-phenylenediamine
SMILES: Nc1ccc(N)c(Cl)c1
Compound: 2-chloro-1,4-phenylenediaminium
SMILES: [NH3+]c1ccc([NH3+])c(Cl)c1
Compound: estriol 16-O-(beta-D-glucuronide)
SMILES: C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)C)[H])[H])[H]
Compound: 2-(chloromethyl)pyridine hydrochloride
SMILES: Cl.ClCc1ccccn1
Compound: 2-(chloromethyl)pyridine
SMILES: ClCc1ccccn1
Compound: 2-(chloromethyl)pyridinium
SMILES: ClCc1cccc[nH+]1
Compound: chlorendic acid
SMILES: OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
Compound: MeIQx
SMILES: Cc1cnc2ccc3n(C)c(N)nc3c2n1
Compound: macitentan
SMILES: CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
Compound: 2-iminopropionic acid
SMILES: CC(=N)C(O)=O
Compound: ACT-132577
SMILES: NS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
Compound: omega-hydroxytetracosanoate
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
Compound: flutemetamol ((18)F)
SMILES: CNc1ccc(cc1[18F])-c1nc2ccc(O)cc2s1
Compound: ibrutinib
SMILES: Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Compound: 3-hydroxypalmitate
SMILES: CCCCCCCCCCCCCC(O)CC([O-])=O
Compound: 3-hydroxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCC(O)CC([O-])=O
Compound: 3,18-dihydroxyoctadecanoate
SMILES: OCCCCCCCCCCCCCCCC(O)CC([O-])=O
Compound: 3-hydroxylaurate
SMILES: CCCCCCCCCC(O)CC([O-])=O
Compound: 3,12-dihydroxylaurate
SMILES: OCCCCCCCCCC(O)CC([O-])=O
Compound: S-methyl-L-ergothioneine
SMILES: [N+](C)([C@H](C(=O)[O-])CC=1NC(SC)=NC1)(C)C
Compound: (3R,23Z,26Z,29Z,32Z)-3-hydroxyoctatriacontatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 6-(hydroxymethyl)-8-(1-D-ribityl)lumazine
SMILES: OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1cc(CO)nc2c1nc(=O)[nH]c2=O
Compound: (2E,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 20-HETE(1-)
SMILES: OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 11,12-EET(1-)
SMILES: CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O
Compound: (23Z,26Z,29Z,32Z)-octatriacontatetraenoyl-CoA
SMILES: CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 19-HETE(1-)
SMILES: CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 11-hydroxylaurate
SMILES: CC(O)CCCCCCCCCC([O-])=O
Compound: N(6)-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine
SMILES: N[C@H](CCCCNCc1cnc2nc(N)[nH]c(=O)c2n1)C(O)=O
Compound: 17,18-EETeTr(1-)
SMILES: CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 17(R),18(S)-EETeTr(1-)
SMILES: CC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 17(S),18(R)-EETeTr(1-)
SMILES: CC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: 19-HEPE(1-)
SMILES: CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: (3R,11Z,14Z,17Z)-3-hydroxyicosatrienoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 20-HEPE(1-)
SMILES: OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 20-oxoarachidonate
SMILES: [O-]C(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC=O
Compound: (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (5Z,8Z,11Z,14Z)-icosatetraenedioate
SMILES: [O-]C(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
Compound: astressin
SMILES: CCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(N)=O
Compound: (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: O-7-Angelylheliotridine
SMILES: C\C=C(\C)C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12
Compound: (2E,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,14Z,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontaheptaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,16Z,19Z,22Z,25Z,28Z,31Z)-3-hydroxytetratriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA
SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Compound: 5'-GsCsCsGsAsGsGsTsCsCsAsTsGsTsCsGsTsAsCsGsC-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O
Compound: 5'-TsGsTsGsGsGsTsTsAsAsGsAsCsTsTsTsTsTsAsCsC-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](CO)O2)c(=O)[nH]c1=O
Compound: C16 phytosphingosine
SMILES: CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
Compound: C16 phytosphingosine(1+)
SMILES: CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO
Compound: O-Acetylcypholophine
SMILES: COc1ccc(CCc2nc(CCCCOC(C)=O)[nH]c2C)cc1OC
Compound: 5'-GsCsAsGsTsCsTsAsTsTsAsCsTsGsTsGsCsGsAsGsA-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(S)=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O
Compound: 5'-CsGsGsCsTsCsCsAsTsGsTsAsCsAsGsCsAsTsGsCsG-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(S)=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)O2)c(=O)[nH]c1=O
Compound: 5'-GsCsGsTsAsCsGsAsCsAsTsGsGsAsCsCsTsCsGsGsC-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(S)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(S)=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O
Compound: 5'-AsGsCsCsGsCsGsAsCsTsTsCsTsAsGsAsCsT-3'
SMILES: Cc1cn([C@H]2C[C@H](OP(O)(S)=O)[C@@H](COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(S)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)O2)c(=O)[nH]c1=O
Compound: d(Gs)19dG
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(S)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(O)(S)=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](CO)O1
Compound: 3-hydroxyicosanoate
SMILES: CCCCCCCCCCCCCCCCCC(O)CC([O-])=O
Compound: O-acetylhomoserine
SMILES: CC(=O)OCCC(N)C(O)=O
Compound: Ac-Val-Chg-Arg-Tic-Phe-NH2
SMILES: CC(C)[C@H](NC(C)=O)C(=O)N(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1CCCCC1
Compound: (E)-4-oxohex-2-enal
SMILES: CCC(=O)\C=C\C=O
Compound: 2-hydroxybehenate
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
Compound: 2-hydroxytetracosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
Compound: 2-hydroxyoctadecanoate
SMILES: CCCCCCCCCCCCCCCCC(O)C([O-])=O
Compound: 2-hydroxyhexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
Compound: 2-hydroxyarachidate
SMILES: CCCCCCCCCCCCCCCCCCC(O)C([O-])=O
Compound: N-2-hydroxypalmitoylsphingosine
SMILES: CCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-2-hydroxystearoylsphingosine
SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-2-hydroxylignoceroylsphingosine
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
Compound: N-[(15Z)-2-hydroxytetracosenoyl]sphingosine
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)C(O)CCCCCCCCCCCC\C=C/CCCCCCCC
Compound: O-butanoylcarnitine
SMILES: CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C
Compound: O-Carbamoyl-deacetylcephalosporin C
SMILES: N[C@H](CCCC(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C(O)=O
Compound: G20
SMILES: Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@@H]%20[C@@H](CO)O[C@H]([C@@H]%20O)n%20cnc%21c%20nc(N)[nH]c%21=O)O[C@H]([C@@H]%19O)n%19cnc%20c%19nc(N)[nH]c%20=O)O[C@H]([C@@H]%18O)n%18cnc%19c%18nc(N)[nH]c%19=O)O[C@H]([C@@H]%17O)n%17cnc%18c%17nc(N)[nH]c%18=O)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15cnc%16c%15nc(N)[nH]c%16=O)O[C@H]([C@@H]%14O)n%14cnc%15c%14nc(N)[nH]c%15=O)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10cnc%11c%10nc(N)[nH]c%11=O)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O[C@H]([C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O