MonarchInit/C3PO huggingface dataset:
Compound: PI(20:3(8Z,11Z,14Z)/20:3(5Z,8Z,11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: 5-hydroxymethyl-2-furoic acid
SMILES: OCC=1OC(C(O)=O)=CC1
Compound: PC(20:3(5Z,8Z,11Z)/14:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Rugosinone
SMILES: COc1ccc(C(=O)c2nccc3cc4OCOc4cc23)c(O)c1OC
Compound: PC(20:2(11Z,14Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:4(8Z,11Z,14Z,17Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(20:4(5Z,8Z,11Z,14Z)/20:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PC(20:3(5Z,8Z,11Z)/14:1(9Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:4(5Z,8Z,11Z,14Z)/20:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PC(20:3(5Z,8Z,11Z)/16:1(9Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PC(20:3(5Z,8Z,11Z)/16:0)
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:4(5Z,8Z,11Z,14Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: N-[(3a,5b,7b)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]-Glycine
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@H](C2)O)([C@]4([C@](CC3)([C@](CC4)([C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])[H])[H])C)[H])OS(O)(=O)=O
Compound: Ruscogenin
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1
Compound: PC(20:2(11Z,14Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:3(5Z,8Z,11Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PC(20:2(11Z,14Z)/P-16:0)
SMILES: C(C(COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:3(5Z,8Z,11Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(20:3(5Z,8Z,11Z)/18:2(9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(20:3(5Z,8Z,11Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(20:3(8Z,11Z,14Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(20:3(8Z,11Z,14Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: Ruscopine
SMILES: COc1ccc(CCC(CCCNC=N)NC=N)cc1OC
Compound: PC(20:2(11Z,14Z)/22:2(13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:3(8Z,11Z,14Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(20:3(8Z,11Z,14Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PC(20:2(11Z,14Z)/22:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:1(11Z)/18:2(9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(20:1(11Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: PI(20:1(11Z)/18:1(11Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])(O)=O
Compound: PC(20:2(11Z,14Z)/20:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(20:2(11Z,14Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: DG(18:3(9Z,12Z,15Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: Ruscoside
SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@]1(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: PI(20:2(11Z,14Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(20:1(11Z)/20:4(8Z,11Z,14Z,17Z))
SMILES: [C@]1(C(C(C([C@](C1(O[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])(OP(OC([C@@](C(OC(C(C(C(C(C(C(C(C(C(/C(=C(\C(C(C(C(C(C(C(C([H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])/[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)([H])[H])(OC(C(C(C(C(C(C(/C(=C(\C(/C(=C(\C(/C(=C(\C(/C(=C(\C(C([H])([H])[H])([H])[H])/[H])/[H])([H])[H])/[H])/[H])([H])[H])/[H])/[H])([H])[H])/[H])/[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])=O)[H])([H])[H])(O[H])=O)[H]
Compound: PI(20:1(11Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(20:3(5Z,8Z,11Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(20:2(11Z,14Z)/20:2(11Z,14Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: DG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PI(20:2(11Z,14Z)/18:2(9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: DG(18:3(6Z,9Z,12Z)/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:3(6Z,9Z,12Z)/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(18:3(6Z,9Z,12Z)/20:0/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])O
Compound: Ruspolinone
SMILES: COc1ccc(cc1OC)C(=O)CC1CCCN1
Compound: DG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: DG(18:3(6Z,9Z,12Z)/22:1(13Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(18:3(6Z,9Z,12Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(18:3(6Z,9Z,12Z)/18:0/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: TG(18:3(9Z,12Z,15Z)/18:0/18:3(9Z,12Z,15Z))[iso3]
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(18:3(6Z,9Z,12Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(18:3(6Z,9Z,12Z)/18:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: DG(18:3(6Z,9Z,12Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: Rutacridone
SMILES: CC(=C)C1Cc2c(O1)cc(O)c1c2n(C)c2ccccc2c1=O
Compound: DG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: PC(20:3(8Z,11Z,14Z)/14:1(9Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-nitroheptane
SMILES: [O-][N+](=O)CCCCCCC
Compound: DG(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: (E)-3-decen-1-ol
SMILES: OCCC=CCCCCCC
Compound: DG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PC(20:3(8Z,11Z,14Z)/16:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(18:2(9Z,12Z)/22:2(13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PC(20:3(8Z,11Z,14Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Rutacridone epoxide
SMILES: Cn1c2ccccc2c(=O)c2c(O)cc3OC(Cc3c12)C1(C)CO1
Compound: PC(20:3(5Z,8Z,11Z)/P-18:0)
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(5Z,8Z,11Z)/P-18:1(11Z))
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3-hydroxysebacic acid
SMILES: OC(CCCCCCC(O)=O)CC(O)=O
Compound: PC(20:3(5Z,8Z,11Z)/P-18:1(9Z))
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/14:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 1-nitrohexane
SMILES: [O-][N+](=O)CCCCCC
Compound: 2-Ethyl-4-methyl-1-pentanol
SMILES: OCC(CC(C)C)CC
Compound: 2,6-Di-tert-butylbenzoquinone
SMILES: C1=C(C(=O)C(=CC1=O)C(C)(C)C)C(C)(C)C
Compound: 2,4-di-tert-butylphenol
SMILES: OC1=CC=C(C(C)(C)C)C=C1C(C)(C)C
Compound: DG(18:3(6Z,9Z,12Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: Rutaevin
SMILES: CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1C(=O)[C@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1
Compound: PC(20:3(8Z,11Z,14Z)/18:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-Methyl-2-phenyl-undecane
SMILES: C(CC(C)(C)C)(C1=CC=CC=C1)(C)C
Compound: 2-Octenedioic acid
SMILES: OC(=O)CCCC/C=C/C(O)=O
Compound: DG(18:2(9Z,12Z)/20:2(11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:2(9Z,12Z)/20:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: 2-Methyl-4-heptanone
SMILES: O=C(CC(C)C)CC(C)C
Compound: PC(20:3(5Z,8Z,11Z)/22:1(13Z))
SMILES: C([C@@](COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2-pentylfuran
SMILES: CCCCCC1=CC=CO1
Compound: DG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: methyl tetradecanoate
SMILES: C(CCCCCCCC)CCCCC(OC)=O
Compound: Rutamarin
SMILES: CC(=O)OC(C)(C)[C@@H]1Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C
Compound: DG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:2(9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])O
Compound: DG(18:2(9Z,12Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])O
Compound: DG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: PC(20:3(5Z,8Z,11Z)/P-16:0)
SMILES: C(C(COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3-Hydroxyadipic acid
SMILES: OC(CCC(O)=O)CC(O)=O
Compound: 2-Oxohexane
SMILES: O=C(CCCC)C
Compound: DG(18:2(9Z,12Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(18:2(9Z,12Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: Ethyl isobutyl ketone
SMILES: O=C(CC(C)C)CC
Compound: DG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(18:2(9Z,12Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(18:2(9Z,12Z)/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: 18-oxocortisol
SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O
Compound: DG(18:2(9Z,12Z)/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: Ethyl isopropyl ketone
SMILES: O=C(C(C)C)CC
Compound: DG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
SMILES: O(C[C@](CO)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: 1b,3a,12a-Trihydroxy-5b-cholanoic acid
SMILES: C[C@H](CCC(O)=O)C1CCC2C3CCC4C[C@@H](C[C@@H](O)[C@]4(C)C3C[C@H](O)[C@]12C)O
Compound: Rutecarpine
SMILES: O=c1n2CCc3c([nH]c4ccccc34)-c2nc2ccccc12
Compound: DG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/20:3(5Z,8Z,11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/20:2(11Z,14Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/20:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/18:3(6Z,9Z,12Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: PG(16:0/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(16:0/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: (2R,3R)-2-hydroxy-3-methylpentanoic acid
SMILES: O[C@H]([C@@H](CC)C)C(O)=O
Compound: DG(18:1(9Z)/16:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/18:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: DG(18:1(9Z)/14:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCC)=O)[H])C(CCCCCCC/C=C\CCCCCCCC)=O
Compound: SM(d17:1/24:0)
SMILES: O(P(O)(=O)OCC[N+](C)(C)C)C[C@]([C@](\C=C\CCCCCCCCCCCC)([H])O)([H])NC(CCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: SM(d16:1/24:1(15Z))
SMILES: O(P(O)(=O)OCC[N+](C)(C)C)C[C@]([C@](\C=C\CCCCCCCCCCC)([H])O)([H])NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O
Compound: 3b-Hydroxy-5-cholenoic acid
SMILES: [C@@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3(CC=C2C1)[H])[H])[C@@H](CCC(=O)O)C)C)[H])C)O
Compound: DG(18:3(9Z,12Z,15Z)/22:1(13Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: p-menthan-1-ol
SMILES: CC(C)C1CCC(C)(O)CC1
Compound: 1-alpha-linolenoyl-2-[(8Z,11Z,14Z)-icosatrienoyl]-sn-glycerol
SMILES: C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)/C=C\C/C=C\C/C=C\CCCCC
Compound: 1-alpha-linolenoyl-2-[(5Z,8Z,11Z)-icosatrienoyl]-sn-glycerol
SMILES: C(CCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)/C=C\C/C=C\C/C=C\CCCCCCCC
Compound: 1-alpha-linolenoyl-2-[(11Z,14Z)-icosadienoyl]-sn-glycerol
SMILES: C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCC/C=C\C/C=C\CCCCC
Compound: 1-alpha-linolenoyl-2-[(11Z)-icosenoyl]-sn-glycerol
SMILES: C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCC/C=C\CCCCCCCC
Compound: 1-alpha-linolenoyl-2-icosanoyl-sn-glycerol
SMILES: C(CCCCCC(O[C@@H](CO)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)=O)CCCCCCCCCCCCC
Compound: p-mentha-1,3,8-triene
SMILES: C=C(C)C1=CC=C(C)CC1
Compound: 1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-[(11Z)-icosenoyl]-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(C/C=C\CCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O
Compound: 1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-icosanoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(CCCCCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O
Compound: 1-[(13Z,16Z)-docosadienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCCCC
Compound: 1-[(13Z,16Z)-docosadienoyl]-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)CCCCCCC
Compound: 1-[(10Z,13Z,16Z)-docosatrienoyl]-2-[(9Z,12Z)-hexadecadienoyl]-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCC
Compound: 1-[(10Z,13Z,16Z)-docosatrienoyl]-2-hexadecanoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)CCCCCCC
Compound: 1-[(10Z,13Z,16Z)-docosatrienoyl]-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(\CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)=C\C/C=C\CCCCC
Compound: ryanodine
SMILES: CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
Compound: 1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-octadecanoyl-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(CCCCCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O
Compound: 1-[(8Z,11Z,14Z,17Z)-icosatetraenoyl]-2-[(11Z)-octadecenoyl]-sn-glycero-3-phospho-1D-myo-inositol
SMILES: C(C/C=C\CCCCCC)CCCCCCCC(O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)=O
Compound: PI(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])(O)=O
Compound: DG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: 2-Pentadecanone
SMILES: CCCCCCCCCCCCCC(C)=O
Compound: S-Methyl butanethioate
SMILES: CCCC(=O)SC
Compound: Beta-Cortol
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@](CC2)([C@]4([C@](C[C@@H]3O)([C@](CC4)([C@@H](CO)O)O)C)[H])[H])[H])C)[H])O
Compound: DG(18:3(9Z,12Z,15Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(18:3(9Z,12Z,15Z)/16:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(18:3(9Z,12Z,15Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(18:3(9Z,12Z,15Z)/18:0/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: 1-Isopropyl-2-methylbenzene
SMILES: CC(C)C1=CC=CC=C1C
Compound: PG(18:0/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:0/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:0/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: 2-Methyl-4-pentenoic acid
SMILES: C=CCC(C)C(=O)O
Compound: 2-hydroxyestradiol 3-methyl ether
SMILES: C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1O)OC
Compound: PG(18:0/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: S-(2,4-dinitrophenyl)glutathione
SMILES: C1(=C(C=C([N+](=O)[O-])C=C1)[N+](=O)[O-])SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O
Compound: PG(18:0/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/16:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/18:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: 3-Hydroxytetradecanedioic acid
SMILES: C(CC(CCCCCCCCCCC(=O)O)O)(=O)O
Compound: PG(18:0/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:0/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid
SMILES: C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H](C2)O)([C@]4([C@]([C@H](C3)O)(C(CC4)[C@@H](CCC(NCC(O)=O)=O)C)C)[H])[H])[H])C)[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O
Compound: 1,3-Diacetylpropane
SMILES: C(CCC(C)=O)C(C)=O
Compound: 2-Dodecanone
SMILES: CCCCCCCCCCC(C)=O
Compound: 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone
SMILES: C=1C(=C(C=CC1CC2CCC(O2)=O)O)O
Compound: 2-methyl-5-(methylthio)furan
SMILES: CSC1=CC=C(C)O1
Compound: 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide
SMILES: C1CC(OC1CC=2C=C(C(=CC2)O)OC3C(C(C(C(C3C(O)=O)O)O)O)O)=O
Compound: PC(20:3(8Z,11Z,14Z)/20:0)
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:3(8Z,11Z,14Z)/22:1(13Z))
SMILES: C([C@@](COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PI(22:3(10Z,13Z,16Z)/18:3(9Z,12Z,15Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])(O)=O
Compound: PI(22:3(10Z,13Z,16Z)/18:3(6Z,9Z,12Z))
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])(O)=O
Compound: PI(22:4(10Z,13Z,16Z,19Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(22:4(10Z,13Z,16Z,19Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(22:5(7Z,10Z,13Z,16Z,19Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(22:5(7Z,10Z,13Z,16Z,19Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: Triclosan sulfate
SMILES: C=1(C=C(C=CC1OC=2C(=CC(=CC2)Cl)Cl)Cl)OS(O)(=O)=O
Compound: Triclosan glucuronide
SMILES: C=1(C=C(C=CC1OC=2C(=CC(=CC2)Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Cl
Compound: PI(22:4(7Z,10Z,13Z,16Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(22:4(7Z,10Z,13Z,16Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(22:5(4Z,7Z,10Z,13Z,16Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)
SMILES: [C@@H]1(C(C(C([C@H](C1O)O)O)O)O)OP(OC[C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])(O)=O
Compound: Gamma-Aminobutyryl-lysine
SMILES: C(=O)(C(NC(CCCN)=O)CCCCN)O
Compound: PG(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: 13,14-Dihydro PGE1
SMILES: O[C@H]1[C@@H]([C@@H](CCCCCCC(O)=O)C(=O)C1)CC[C@@H](O)CCCCC
Compound: PG(18:3(9Z,12Z,15Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: 2-Hydroxydecanedioic acid
SMILES: C(C(CCCCCCCC(=O)O)O)(=O)O
Compound: PG(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: 15-Keto-13,14-dihydroprostaglandin A2
SMILES: CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
Compound: PG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: S-(4-Azidophenacyl)glutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)N=[N+]=[N-])C(=O)NCC(O)=O)C(O)=O
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 24,25-Dihydroxyvitamin D
SMILES: [C@H]1(CCC(\C(\C1)=C/C=C\2/[C@@]3(CC[C@H]([C@@H](CCC(C(C)(C)O)O)C)[C@@]3(C)CCC2)[H])=C)O
Compound: DG(22:5(7Z,10Z,13Z,16Z,19Z)/14:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCC)=O)[H])C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 3-Aminosalicylic acid
SMILES: OC(=O)C1=C(O)C(N)=CC=C1
Compound: 5a-Tetrahydrocorticosterone
SMILES: [C@H]1(CC[C@@]2([C@]3([C@H](C[C@@]4([C@H](CC[C@]4([C@@]3(CC[C@]2(C1)[H])[H])[H])C(CO)=O)C)O)[H])C)O
Compound: PG(18:3(6Z,9Z,12Z)/18:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(6Z,9Z,12Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(6Z,9Z,12Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(6Z,9Z,12Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z)/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:0/0:0)
SMILES: O(C[C@](CO)(OC(CCCCCCCCCCCCCCC)=O)[H])C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: Lacto-N-difucopentaose II
SMILES: [C@H]1([C@@H]([C@@H](O[C@]([C@H]1O)(O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@]3([C@H]([C@H](O[C@H]([C@@H]3O)O[C@@]([C@](O[C@@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O)O)C)([C@H](O)C=O)[H])([C@H](O)CO)[H])CO)O)[H])NC(=O)C)O[C@@]5(O[C@@H]([C@@H]([C@@H]([C@H]5O)O)O)CO)[H])[H])C)O)O
Compound: PG(18:3(6Z,9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: (4-bromophenylsulfanyl)pyruvic acid
SMILES: OC(=O)C(=O)CSc1ccc(Br)cc1
Compound: PG(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: 4-hydroxycyclohexanecarboxylic acid
SMILES: OC1CCC(CC1)C(O)=O
Compound: PG(18:3(6Z,9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: cis-4-Hydroxycyclohexylacetic acid
SMILES: C(CC1CCC(CC1)O)(=O)O
Compound: PG(18:3(9Z,12Z,15Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(9Z,12Z,15Z)/18:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:3(9Z,12Z,15Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:2(9Z,12Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:2(9Z,12Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:0/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:2(9Z,12Z)/16:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:2(9Z,12Z)/18:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:0/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(18:4(6Z,9Z,12Z,15Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(18:4(6Z,9Z,12Z,15Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:2(9Z,12Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: xi-gamma-Undecalactone
SMILES: CCCCCCCC1CCC(=O)O1
Compound: Glyceric acid 1,3-biphosphate
SMILES: C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O
Compound: PC(20:0/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(24:1(15Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:0/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: S-(PGA1)-glutathione
SMILES: CCCCC[C@H](O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: PG(18:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:0/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:2(9Z,12Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:2(9Z,12Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:0/18:4(6Z,9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:0/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:2(9Z,12Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: gamma-CEHC
SMILES: O1C(CCC=2C1=C(C(=C(C2)O)C)C)(CCC(=O)O)C
Compound: PG(18:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:0/22:2(13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:1(11Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(11Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid
SMILES: CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O
Compound: PG(18:1(11Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: flumioxazin
SMILES: C1CC2=C(CC1)C(N(C2=O)C3=CC4=C(C=C3F)OCC(N4CC#C)=O)=O
Compound: PG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:0/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:1(11Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: 5-Tetradecenoic acid
SMILES: C(CCC/C=C/CCCCCCCC)(=O)O
Compound: PG(18:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(9Z)/20:3(5Z,8Z,11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(9Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(9Z)/18:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PG(18:1(9Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(20:1(11Z)/14:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 2,4,5-Tribromo-1-(4-chlorobenzoyl)imidazole
SMILES: Clc1ccc(cc1)C(=O)n1c(Br)nc(Br)c1Br
Compound: stigmastanol
SMILES: [C@@]12(CC[C@@H](C[C@@]1(CC[C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@@]4([C@@](CC[C@H](C(C)C)CC)(C)[H])[H])[H])C)[H])[H])[H])O)C
Compound: PG(18:1(9Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: DG(24:0/14:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: PC(20:1(11Z)/14:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:1(9Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: 3-Methoxy-4-hydroxyphenylglycol glucuronide
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C(=O)O)C=2C(=CC(=CC2)C(CO)O)OC
Compound: Norcotinine
SMILES: C1=CC(=CN=C1)C2CCC(N2)=O
Compound: DG(24:0/14:1(9Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCC)=O)[H])O
Compound: PC(20:1(11Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(20:1(11Z)/16:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PG(18:1(9Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OC[C@@](CO)([H])O
Compound: PC(18:3(9Z,12Z,15Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/P-18:1(9Z))
SMILES: C(C(COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCC/C=C\CCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/24:1(15Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/P-16:0)
SMILES: C(C(COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/P-18:0)
SMILES: C(C(COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/16:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])C)[H])C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/18:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: 3,4-DHPEA-EA
SMILES: C1=C(C(=CC=C1CCOC(C[C@@H]/2C(=CO[C@H](\C2=C/C)O)C(OC)=O)=O)O)O
Compound: PC(18:4(6Z,9Z,12Z,15Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/20:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/20:1(11Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(24:1(15Z)/P-18:0)
SMILES: C(C(COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(24:1(15Z)/P-18:1(11Z))
SMILES: C(C(COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)O/C=C\CCCCCCCC/C=C\CCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/P-16:0)
SMILES: C(C(COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/dm18:0)
SMILES: C(C(COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)O/C=C\CCCCCCCCCCCCCCCC)OP([O-])(=O)OCC[N+](C)(C)C
Compound: APGPR Enterostatin
SMILES: O=C(NCC(=O)N1[C@@H](CCC1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)[C@H]2N(CCC2)C(=O)[C@@H](N)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/24:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:4(6Z,9Z,12Z,15Z)/24:1(15Z))
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:1(9Z)/0:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/16:0/0:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/14:0/0:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCCCCCC)=O)[H])O
Compound: S-Methyl 3-methylthiobutyrate
SMILES: CC(C)CC(=O)SC
Compound: PC(18:3(9Z,12Z,15Z)/18:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/18:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/18:2(9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: S-adenosyl-4-methylthio-2-oxobutanoic acid
SMILES: C[S+](CCC(=O)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Compound: 3-Methyl sulfolene
SMILES: C1S(CC=C1C)(=O)=O
Compound: PC(18:3(9Z,12Z,15Z)/18:3(6Z,9Z,12Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/20:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/16:1(9Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: PC(18:3(9Z,12Z,15Z)/20:1(11Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: Ethyl 4-methylpentanoate
SMILES: CCOC(CCC(C)C)=O
Compound: Lactosylceramide (d18:1/12:0)
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCC
Compound: PC(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/0:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])O
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11Z)/0:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])O
Compound: DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(9Z)/0:0)
SMILES: C([C@@](COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\CCCCCCCC)=O)[H])O
Compound: PC(18:3(9Z,12Z,15Z)/22:0)
SMILES: C([C@@](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(OC(CCCCCCCCCCCCCCCCCCCCC)=O)[H])OP([O-])(=O)OCC[N+](C)(C)C