MonarchInit/C3PO huggingface dataset:
2-hydroxy fatty acid (CHEBI:10283)
Definition: Any fatty acid with a hydroxy functional group in the alpha- or 2-position.
Example SMILES structures:
OC(=O)C(\O)=C/C=C
OC(C(CC)C)C(O)=O
C(CCCCCC)CC(C(=O)O)O
C(=C\C/C=C\CCCCC)\CCCCCCC(C(=O)O)O
C(CCCCCCC=C(C(=O)O)O)CC
C(C(CCCCCC/C=C\CCCCCC)O)(=O)O
C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)O)O
C(\CCCCCCC(C(=O)O)O)=C\CCCCCCCC
C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)O
C(CCCCCCCC)CCCCCCC[C@H](C(O)=O)O
OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(O)=O
CC(C)C(O)(O)C(O)=O
C(CCCCCCCC)CCCCCCC[C@@H](C(O)=O)O
CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O
[H]C(C=C)=C(O)C(O)=O
OC(CCCCCC/C=C/C/C=C\C/C=C\CC)C(O)=O
CCCCCCCCCCCCCCCCC(O)C(O)=O
C(CCCCCCCC(C(=O)O)O)CC
CCCCCCCCCC[C@@H](O)C(O)=O
CCCCCCCCCC[C@H](O)C(O)=O
CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O
CC(C)C[C@H](O)C(O)=O
OC(=O)C(\O)=C\C=C
CCCCCCCCCCCCCC(C)C(O)C(O)=O
CC(C)C[C@@H](O)C(O)=O
CC[C@H](C)[C@@H](O)C(O)=O
CCCCCCC[C@@H](O)C(O)=O
CCCCCCCCCCCCC(O)C(O)=O
C(C(C(O)=O)O)C(C)C
CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCC(O)C(O)=O
CCC(C)(O)C(O)=O
CCCCCC(O)C(O)=O
CCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCC[C@@H](O)C(O)=O
CCCCCCCCCCCCCC[C@H](O)C(O)=O
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C(O)=O
CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)C(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)C(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O
CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C(O)=O
CCCCCCCCCCCC[C@@H](O)C(O)=O
C(CCCCCCCC)CCC[C@@H](C(=O)O)O
OCCC(O)C(O)=O
O[C@H]([C@@H](CC)C)C(O)=O
omega-hydroxy fatty acid (CHEBI:10615)
Definition: Any member of the class of naturally-occurring straight-chain fatty acids n carbon atoms long with a carboxyl group at position 1 and a hydroxyl at position n (omega).
Example SMILES structures:
OC(CCCCCCCCCCC(CCCCCCO)O)=O
C(\CCO)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O
C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCCCO
C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)O
C(C(C(CCCCCCCCO)O)O)CCCCCCC(=O)O
C1(CCCCCCCC(=O)O)C(CCCCCCCCO)O1
C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\CCO)O
C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCO)O
[C@H]1(CCCCCCCC(=O)O)[C@@H](CCCCCCCCO)O1
[C@@H]1(CCCCCCCC(=O)O)[C@H](CCCCCCCCO)O1
C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)O
C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)O
C(CCCO)C/C=C\C/C=C\C/C=C\CC1C(CCCC(O)=O)O1
C(CCCO)C/C=C\C/C=C\CC1C(C/C=C\CCCC(O)=O)O1
C(CCCO)C/C=C\CC1C(C/C=C\C/C=C\CCCC(O)=O)O1
C(CCCO)CC1C(C/C=C\C/C=C\C/C=C\CCCC(O)=O)O1
OC(CC/C=C\C/C=C\C[C@H](\C=C\C=C\C=C/[C@H](C/C=C\CCO)O)O)=O
C(CCCC(CCCCCCO)=O)CCCCC(O)=O
C(CC/C=C\CCCCCCO)CCCCC(O)=O
OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H]
OCCCCCCCCCC(O)=O
OCCCCCC(O)=O
OCCC(O)=O
OCCCCCCCCCCCC(O)=O
OCCCCC(O)=O
C(CCCCCCCCCCO)CCCCC(O)=O
OCCCCCCCCCCCCCC(O)CC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCC(O)CC(O)=O
OCCCCCCCCCC(O)CC(O)=O
OCCCCCCCCCCCCCC(O)=O
OCCCCCCC\C=C\C(O)=O
OCCCCCCC(O)=O
OCCCCCC\C=C\C(O)=O
OCCCCCCCCC(O)=O
OCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCC(O)=O
OCCCC\C=C\C(O)=O
OCCCCCCCC(O)=O
OCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCC[C@@H](O)CC(O)=O
OCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCC[C@@H](O)CC(O)=O
C(CCCCCCCCCCO)CC[C@H](CC(O)=O)O
OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
C(CCCCCCCCCCO)CCCC[C@H](CC(O)=O)O
OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O
OCCCCCCCC\C=C/CCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OCCC(O)C(O)=O
OCC(O)CC(O)=O
C(/C=C\C=C\[C@H](CCCCCO)O)=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O
C(\C=C/C=C/C=C/[C@H]([C@H](CCCCCO)O)O)=C/[C@H](CCCC(O)=O)O
C(=O)(O)CCCC(\C=C\C=C/C/C=C\C/C=C\CCCCCO)O
C(\CC(/C=C/C=C\C/C=C\CCCCCO)O)=C\CCCC(O)=O
C(=C\C(C/C=C\CCCCCO)O)/C=C\C/C=C\CCCC(=O)O
C([C@H](/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)O)/C=C\CCCCCO
3-sn-phosphatidyl-L-serine (CHEBI:11750)
Definition: A 3-sn-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions.
Example SMILES structures:
O(C[C@H](COP(=O)(OC[C@@H](C(O)=O)N)O)OC(CCCCCCC/C=C/CCCCCCCC)=O)C(CCCCCCC/C=C/CCCCCCCC)=O
C([C@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCCC)[H])(N)[H])(=O)O
C([C@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCC)[H])(N)[H])(=O)O
C([C@](COP(O)(=O)OC[C@@](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCCCCCCCCCCCC)[H])(N)[H])(=O)O
P(OCC(OC(=O)CCCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC)(OCC(N)C(O)=O)(O)=O
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC
CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCC
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
P(=O)(OC[C@H](OC(CCCCCNC=1C2=NON=C2C(=CC1)[N+]([O-])=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(OC[C@@H](C(O)=O)N)O
[H][C@](COP(OC[C@@](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)[H])(=O)O)(C(O)=O)N
[H][C@](COP(OC[C@@](COC(CCCCCCCCCCCCCCCCC)=O)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])(=O)O)(C(O)=O)N
hydroxy monounsaturated fatty acid (CHEBI:131869)
Definition: Any monounsaturated fatty acid carrying one or more hydroxy substituents.
Example SMILES structures:
C(CCCCCCCC(C=C)O)(O)=O
C(=C/CCCCCCCC(O)C)\C(=O)O
C(CCCCCCC=C(C(=O)O)O)CC
C(C(CCCCCC/C=C\CCCCCC)O)(=O)O
C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)O)O
C(\CCCCCCC(C(=O)O)O)=C\CCCCCCCC
C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)O
OC(CCCCCCCC(O)=O)C(=O)C/C=C/CCCCC
O[C@H](CCC(=O)O)C/C=C\CCCCC
O=C(CC(=O)O)CC/C=C/[C@@H](C/C=C\CCCCC)O
OC(CCCCCCC/C=C\CCCCCCC(C)O)=O
OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H]
CCCCC\C=C/CC(O)CCCCCCCCC(O)=O
OC(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O
C(C(CCCCCCCC(O)=O)O)(/C=C/C(CCCCC)O)O
CCCCC[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(O)=O
CCCCCC[C@@H](O)C\C=C\CCCCCCCC(O)=O
[H]C(CCO)=CCC(O)=O
CCCCCCC(O)C(O)\C=C\C(O)CCCCCCC(O)=O
CCCC(O)C(=O)CCC(=O)C\C=C/CCCCCC(O)=O
OCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCC\C=C\C(O)=O
C[C@@H](O)CC\C=C\C(O)=O
C[C@@H](O)CCC\C=C\C(O)=O
C[C@@H](O)CCCCC\C=C\C(O)=O
CC(O)CCCCCC\C=C\C(O)=O
CC(O)CCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCC\C=C\C(O)=O
CC(O)CCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCCC\C=C\C(O)=O
C[C@@H](O)CCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCC\C=C\C(O)=O
OCCCCCCCC\C=C\C(O)=O
OCCCC\C=C\C(O)=O
OCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O
OCCCCCCCC\C=C/CCCCCCCC(O)=O
CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C(O)=O
CCCCCCC(O)C\C=C/CCCCCCCC(O)=O
CCCCCCC(O)C\C=C\CCCCCCCC(O)=O
C(C=CC(C(O)CCCCC)O)(O)CCCCCCCC(O)=O
hydroxy saturated fatty acid anion (CHEBI:131872)
Definition: Any saturated fatty acid anion carrying one or more hydroxy substituents.
Example SMILES structures:
C(CC(CCCCCCC)O)(=O)[O-]
OC(CCCC(=O)[O-])C
OC(CCCCCCCCC)CCCCCCCC(=O)[O-]
[O-]C(CCCCCCCCCCCC(CCCCC)O)=O
C(CCCCCCCCCC)CCC(CCCC([O-])=O)O
C(CCCCCCCCCCCCCCC([O-])=O)CCC(C)O
[O-]C(=O)CCCCCCCCC(CCCCCCCC)O
C(CCCCCCCC[C@@H](CCCCCCCC)O)([O-])=O
CCCCCC(O)CCCCCCCC([O-])=O
CCCCC(O)CCCCCCCCC([O-])=O
CCC(O)CCCCCCCCCCC([O-])=O
CCCC(O)CCCCCCCCCC([O-])=O
C(CCCCCCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
C(CCCCCCCC)CCCCCCC[C@@H](C([O-])=O)O
CCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCCCC[C@H](O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCCCCCCCC(O)CC([O-])=O
CCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCC(O)C([O-])=O
[O-]C(CCCCCCCCCCC(CCCCCC)O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCC[C@H](O)C([O-])=O
pyranopyrazole (CHEBI:131903)
Definition: An organic heterobicyclic compound whose skeleton consists of a pyran ring which is ortho-fused to a pyrazole ring.
Example SMILES structures:
CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=C(N(N=C3C)C4=CC=CC=C4)C
COC1=CC=CC(=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CSC=C4
CCC1=CC=C(C=C1)C2C(=C(OC3=NNC(=C23)CC(=O)OC)N)C#N
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC(=CC=C3)Cl)CC4=CC=CC=C4
CC1=C2C(C(=C(OC2=NN1)N)C#N)CC(C)C
COC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=COC=C4
CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OCCN4CCOCC4)OCC
CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(S3)Br
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=C(C(=CC=C3)OC)OC)C4=CC=CC=C4
CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4
CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC(=O)C4=CC=CC=C4)OC
CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CO3
CCOC1=C(C=C(C=C1)C2C(=C(OC3=NNC(=C23)C)N)C#N)OC(=O)C4CC4
CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC(=O)C4=CC=CO4
CC(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)OC(=O)N4CCOCC4
CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=C(C=C(C=C3)OC)OC
CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)OC(=O)N4CCOCC4
COCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=C(C=C3)OC
COC1=CC(=CC(=C1OC)OC)C2C(=C(OC3=C2C(=NN3C4=CC=CC=C4)C5=CC=CC=C5)N)C#N
CC(C)CC1C(=C(OC2=NNC(=C12)C3=CC=CC=C3)N)C#N
CC1=CC=C(C=C1)N2C3=C(C(C(=C(O3)N)C#N)C4=C(C=CC(=C4)OC)OC)C(=N2)C
CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=C(C=C(C=C3)O)OCC
CC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CC=C(C=C4)OC(=O)N5CCOCC5
C1=CC=C(C(=C1)C2C(=C(OC3=NNC(=C23)C4=CC=CS4)N)C#N)C(=O)O
CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=COC=C3
CC(=CC1=CC=CO1)C2C(=C(OC3=NNC(=C23)C4=CC=CC=C4)N)C#N
CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC)CN4CCN(CC4)C5=CC=C(C=C5)F
CC1C(=C(OC2=NNC(=C12)C3=CC=C(C=C3)C)N)C#N
CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3OC
CCCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3OCC
CCOC(=O)CC1=C(C2=C(NN=C2OC1=O)C)C
C1CC=CC(C1)C2C(=C(OC3=NNC(=C23)C4=CC=CS4)N)C#N
long-chain fatty acid ethyl ester (CHEBI:13209)
Definition: A fatty acid ethyl ester resulting from the formal condensation of the carboxy group of a long-chain fatty acid with the hydroxy group of ethanol.
Example SMILES structures:
O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CC
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC
CCCCCCCCCCCCCC(=O)OCC
CCOC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
CCOC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCCCCCCCCCCCCCCCCC(=O)OCC
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC
CCCCCCCCCC\C=C/CCCCCCCC(=O)OCC
CCCCCC\C=C/CCCCCCCCCCCC(=O)OCC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC
CCOC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC
C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC
CCCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC
CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC
CCCCCCCCCCCCCCCC(=O)OCC
CCCCCC\C=C/CCCCCCCC(=O)OCC
CCOC(=O)CCCC\C=C/C\C=C/C\C=C/CC=C
CCCCCCCCCCCCCCCCCC(=O)OCC
CCOC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCCCCC\C=C/CCCCCCCC(=O)OCC
CCCCCC\C=C/CCCCCCCCCC(=O)OCC
CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
C(CCCCCCCC(=C(C(=O)OCC)[H])[H])C
CCCCCCCCCCC(O)CC(=O)OCC
resolvin (CHEBI:132120)
Definition: Hydroxy fatty acids that are di- or trihydroxy metabolites of the polyunsaturated omega-3 fatty acids, particularly icosapentaenoic acid, docosahexaenoic acid and docosapentaenoic acid.
Example SMILES structures:
C(\CCC(O)=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O
C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O
OC(CCCC(\C=C/C=C/C=C/C(C\C=C/C=C/[C@@H](CC)O)O)O)=O
CCC(\C=C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O)O
CC/C=C\C/C=C\C=C\C(C(/C=C/C=C\C(CCCCCC(O)=O)O)O)O
CC/C=C\C/C=C\C=C\C(/C=C/C=C/C(C(CCCCCC(=O)O)O)O)O
CC/C=C\C\C=C/C=C/C(C\C=C/C=C/C(CCCCCC(=O)O)O)O
C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@H](CC)O)O)CC(=O)O
C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@H](CC)O)O
C(CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C=C\[C@@H](C/C=C\CC)O)O)O)(O)=O
C(C/C=C\CC(\C=C\C=C/C=C/C=C/[C@H]([C@H](C/C=C\CC)O)O)=O)C(O)=O
C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C([C@H](C/C=C\CC)O)=O)O)C(O)=O
[C@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O
[C@@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O
C(C(O)=O)C/C=C\C[C@H](\C=C\C=C/C=C/C=C/[C@H]([C@@H](C/C=C\CC)O)O)O
C(=C\[C@@H](C/C=C\C=C\[C@@H](C/C=C\CC)O)O)/C=C/C=C\[C@H](CCC(O)=O)O
C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)O)O)O
C(C(O)=O)CC/C=C\[C@@H](/C=C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O
C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CC)O)O
C(C(O)=O)C[C@@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O
CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCC(O)=O
C(=C/[C@@H](C\C=C/C=C/[C@H](C/C=C\CC)O)O)\C=C\C=C/[C@H](CCC(O)=O)O
C(C(O)=O)C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)O)O
C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/[C@@H](CC)O)O
C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=O)O
C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O
C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C(O)=O
hydroxynaphthoquinone (CHEBI:132155)
Definition: Any naphthoquinone in which the naphthaoquinone moiety is substituted by at least one hydroxy group.
Example SMILES structures:
[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C=C3[O-])=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C
[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=CC3=O)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C
[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(C(=C3[O-])/C=N/N4CCN(CC4)C)=O)=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C
[C@H](C)([C@@H]([C@@H]([C@H](\C=C\O[C@]1(OC=2C(C1=O)=C3C(C(C(=C(C3=O)/C=N/N4CCN(CC4)C)[O-])=O)=C(C2C)[O-])C)OC)C)OC(=O)C)[C@H](O)[C@@H]([C@@H](O)[C@@H](C)/C=C/C=C(/C)\C(N)=O)C
Oc1cccc2C(=O)C=CC(=O)c12
C1=CC=C(C2=C1C(C=C(C2=O)O)=O)O
CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Cc1ccc(O)c2C(=O)C(C)=C(O)C(=O)c12
Oc1ccc(O)c2C(=O)C=CC(=O)c12
Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1
OC1=CC(=O)c2ccccc2C1=O
Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c1c(C)cc2C(=O)C=CC(=O)c2c1O
C12=C(C(C(C)=C(C1=O)O)=O)C=CC=C2O
COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(C)=O
CC(C)c1cc(O)c(C=O)c2C(=O)C(=O)C(C)=Cc12
OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
Oc1cccc2C(=O)C(=CC(=O)c12)c1ccc(O)c2c(O)cccc12
CC(C)=CCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O
CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O
COC1=CC(=O)c2c(O)c(OC)c3C[C@](C)(O)[C@H](C(C)=O)c4c(OC)c(O)c5C(=O)C=C(OC)C(=O)c5c4-c3c2C1=O
C\C=C(/C)CC\C=C(/C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O
CC(C)(COC(=O)c1ccc2OCOc2c1)CC1=C(O)C(=O)c2ccccc2C1=O
CC(C)=CCC\C(C)=C\CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O
CC1=C(O)C(=O)c2cc(O)c(O)cc2C1=O
OCCC1=C(O)C(=O)c2ccccc2C1=O
C[C@@H](\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)c1c(O)c(C)cc2C(=O)C(N)=CC(=O)c12
CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
COC1=C(C)C(=O)c2c(O)cc(OC\C=C(/C)CCC=C(C)C)cc2C1=O
CC(C)=CCCC(C)(C=C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O
CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C
COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O
CC1=CC(=O)C2=C(O)C=CC=C2C1=O
Cc1cc(O)c2C(=O)C=CC(=O)c2c1
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O
COC1=C(OC)C(=O)c2c(O)c3OCOc3c(O)c2C1=O
hydroxy-1,4-naphthoquinone (CHEBI:132157)
Definition: Any member of the class of 1,4-naphthoquinones in which the naphthoquinone moiety is substituted by at least one hydroxy group.
Example SMILES structures:
Oc1cccc2C(=O)C=CC(=O)c12
C1=CC=C(C2=C1C(C=C(C2=O)O)=O)O
CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
Cc1ccc(O)c2C(=O)C(C)=C(O)C(=O)c12
Oc1ccc(O)c2C(=O)C=CC(=O)c12
Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1
OC1=CC(=O)c2ccccc2C1=O
Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c1c(C)cc2C(=O)C=CC(=O)c2c1O
C12=C(C(C(C)=C(C1=O)O)=O)C=CC=C2O
COc1c(cc(O)c2C(=O)C=CC(=O)c12)[C@H](CC=C(C)C)OC(C)=O
OC1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O
Oc1cccc2C(=O)C(=CC(=O)c12)c1ccc(O)c2c(O)cccc12
CC(C)=CCC1=C(O)C(=O)C2=C(C=CC=C2)C1=O
CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O
COC1=CC(=O)c2c(O)c(OC)c3C[C@](C)(O)[C@H](C(C)=O)c4c(OC)c(O)c5C(=O)C=C(OC)C(=O)c5c4-c3c2C1=O
C\C=C(/C)CC\C=C(/C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O
CC(C)(COC(=O)c1ccc2OCOc2c1)CC1=C(O)C(=O)c2ccccc2C1=O
CC(C)=CCC\C(C)=C\CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O
CC1=C(O)C(=O)c2cc(O)c(O)cc2C1=O
OCCC1=C(O)C(=O)c2ccccc2C1=O
C[C@@H](\C=C\C=C(/C)C(O)=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)c1c(O)c(C)cc2C(=O)C(N)=CC(=O)c12
CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O
COC1=C(C)C(=O)c2c(O)cc(OC\C=C(/C)CCC=C(C)C)cc2C1=O
CC(C)=CCCC(C)(C=C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O
CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(=O)OC(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(C)=CC[C@@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O
COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C
COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O
CC1=CC(=O)C2=C(O)C=CC=C2C1=O
Cc1cc(O)c2C(=O)C=CC(=O)c2c1
COC1=C(OC)C(=O)c2c(O)c3OCOc3c(O)c2C1=O
fatty acid 18:3 (CHEBI:132502)
Definition: Any trienoic fatty acid containing 18 carbons.
Example SMILES structures:
CCCC\C=C\C=C\C=C/CCCCCCCC(O)=O
OC(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(=O)CC
C(CCCCCC(=O)O)C/C=C/CC(/C=C(/C=C/CCO)\O)=O
OC(=O)CCCCCCCC/C=C/C=C/C/C=C/CC
OC(=O)CCCCCCC/C=C/C/C=C/C=C/CCC
OC(=O)CCCCCCC/C=C/C/C=C\C/C=C\CC
OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC
O[C@@H](CCCCCC(O)=O)[C@@H](O)/C=C\C/C=C\C/C=C\CC
O[C@@H](CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O
OC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(O)=O
O(O)C(CCCCC)/C=C/C=C\C/C=C\CCCCC(O)=O
O(O)[C@H](CCCCCC/C=C\C/C=C(/O)\C/C=C\CC)C(O)=O
O(O)C(CCCCCCCC(O)=O)/C=C/C=C/C/C=C\CC
O=C(CCCCCCCC(O)=O)/C=C/C=C/C=C/C(O)CC
OC(=O)CC\C=C\CC/C=C/CC/C=C\C/C=C\CC
OC(CCC/C=C\C/C=C\C/C=C\CCCCC(O)=O)C
O[C@@H]([C@H](O)/C=C\C=C\CCCCC(O)=O)/C=C\CCCCC
OC(=O)CCCCCCC/C=C\CC(=O)/C=C(\O)/C=C/CCO
OC(=O)CCCCCCC/C=C/C=C/C=C\CCCC
OC(=O)CCC/C=C/CC/C=C/C\C=C\CCCCC
OC(=O)CCCC/C=C/CC/C=C/CC/C=C/CCC
OC(=O)C\C=C\CCCC/C=C\C/C=C\CCCCC
OC(=O)CCCCCC/C=C/C=C/C=C/CCCCC
OC(=O)CCCCCC\C=C/C=C/C=C\CCCCC
OC(=O)CCCCCCCC/C=C/C=C/C=C/CCC
OC(=O)\C=C\CCCCC/C=C\C/C=C\CCCCC
OC(=O)CCCCCCC/C=C\C/C=C/C/C=C/CC
OC(=O)CCC/C=C\CC/C=C\C\C=C\CCCCC
OC(=O)CCC/C=C/C\C=C\C\C=C\CCCCCC
OC(=O)CCCCCCC/C=C/C/C=C/C/C=C\CC
OC(=O)CCCCCCC\C=C\C=C/C=C\CCCC
OC(=O)CCCCC/C=C\C=C/C/C=C\CCCCC
OC(=O)CCCCC/C=C/C=C\C/C=C\CCCCC
OC(=O)CCCCCCC/C=C/C/C=C\C/C=C/CC
OC(=O)CCCCCCC/C=C\C/C=C\C/C=C/CC
OC(=O)CCCCCCC/C=C\C/C=C/C/C=C\CC
O[C@H](C/C=C\CCCCC)/C=C/C=C/CCC(=O)CC(O)=O
OC(=O)CCCCCCC/C=C/C=C/C(OO)C/C=C\CC
OC(=O)CCCCCCC/C=C\CC(=O)/C=C(\O)/C=C\CCO
OC(=O)CCCCCCC/C=C\C=C\C=C\CCCCO
OC(=O)CCCCCCC/C=C/C=C/C=C/CCCCO
OC(CCCCCC/C=C/C/C=C\C/C=C\CC)C(O)=O
OC(=O)CCCCCCC/C=C\C/C=C\C=C\C(O)CC
OC(=O)CCCCCCC\C=C/C=C/C(=O)C/C=C\CC
O=C1N(C(=O)C=2N=CN=NC2N1C)C
OC(CCC1(CC)C(=O)NC(=O)NC1=O)(C)C
CC\C=C/C\C=C/C\C=C/[C@H](O)[C@H](O)CCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC
CCCC\C=C\C=C/C=C/CCCCCCCC(O)=O
CCCC\C=C\C=C\C=C\CCCCCCCC(O)=O
[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC
[H]C(CCC=C([H])C=C([H])CCCCCCCC(O)=O)=CCC
[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O
CCC\C=C/C\C=C\C=C/CCCCCCCC(O)=O
C(CC=C=CCCCC(O)=O)CCCCCC\C=C\C
C(CC=[C@]=C([H])CCCC(O)=O)CCCCCC\C=C\C
C(CC=[C@]=C(CCCC(O)=O)[H])CCCCCC\C=C\C
CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O
CC\C=C/CC\C=C\C=C/CCCCCCCC(O)=O
CC(O)\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
CCCCC\C=C/C\C=C/CC\C=C/CCCC(O)=O
CCCCC\C=C/C=C/C=C/CCCCCCC(O)=O
CCCC\C=C/C=C/C=C\CCCCCCCC(O)=O
CC/C=C\CC\C=C\C=C(/CCCCCCCC(O)=O)\O
CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O
CCCCCC=CCC=CCC=CCCCCC(=O)O
CCC=CCC=CCC=CCCCCCCCC(=O)O
lysophosphatidic acid (CHEBI:132742)
Definition: A member of the class of lysophosphatidic acids obtained by hydrolytic removal of one of the two acyl groups of any phosphatidic acid. A 'closed' class.
Example SMILES structures:
C([C@@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(O)(=O)O
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
P(OC[C@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
P(OCC(OC(=O)CCCCCCCCCCCCCCC)CO)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
P(OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO)(O)(O)=O
P(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)CO)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)CO)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C\C=C\CCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OCC(OC(=O)CCC/C=C/C/C=C/C\C=C\C\C=C\CCCCC)CO)(O)(O)=O
P(OCC(O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
P(OCC(O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(O)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(CC)C)(O)(O)=O
P(OCC(O)COC(=O)CCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)(O)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC(C)C)(O)(O)=O
[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O
CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
O(C[C@H](COP(=O)(O)O)O)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
O[C@H](COC(=O)CCCCCCCCCCCCCCCCCS)COP(O)(O)=O
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COP(O)(O)=O
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(O)=O
C(CCCCCC)CCC(=O)OC[C@H](COP(O)(=O)O)O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(O)=O
CCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
saturated fatty aldehyde (CHEBI:133249)
Definition: A fatty aldehyde in which there is no carbon-carbon unsaturation.
Example SMILES structures:
C(CCCCCCCCCCC(=O)[H])CCCCC
O=CCCCCCCCCCCCCCCCCCCCCCCC
O=CC(CCCCCCCCCCCCCCCCCCC)CCCCCCCCC
O=CCCCCCCCCCCCCCCCCCC
CCCCCCCC=O
O=CCC(CC(C)(C)C)C
O=CC(CCCCCC)C
O=CCCCCC=O
O=CCCCCCCCCCCCCCCCCCCCCCCCC
O=CCC(CC(C)C)C
O=CCCCCCCCCCCCCCCCCCCC
O=CC(CCCCCCCCC)C
[H]C(=O)CCCCCCCCC
O=CCCCCCC
CCCCCCCCCCC=O
CC(C)CCCC(C)CCCC(C)CCCC(C)C=O
[H]C(=O)C(C)CCCCCCCCCCCCC
CCCCCCCCCC(=O)CC=O
CCCCC=O
CCCCCCCCC=O
CC(CCCCCCCC=O)C
O=CC(CCCC)CC
C(CCC)CC([H])=O
CCCC(C)CC=O
[H]C(=O)CCCCCCCCCCCC
polyunsaturated dicarboxylic acid dianion (CHEBI:133492)
Definition: A dicarboxylic acid dianion having 2 or more units of unsaturation.
Example SMILES structures:
[O-]C(=O)\C=C(Cl)/C=C(/Cl)C([O-])=O
[O-]C(/C=C\C(\N)=C/C(C([O-])=O)=O)=O
[H]C(=CC=C(N)C([O-])=O)C([O-])=O
[O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O
[H]C(=CC([H])=C(O)C([O-])=O)C(=O)CCC([O-])=O
C(=C/C=C(\C(=O)[O-])/C)/C([O-])=O
C(=C\C(=C/C(=O)[O-])\C)\C([O-])=O
[O-]C(=O)\C=C\C=C/C([O-])=O
[O-]C(=O)\C=C\C=C\C([O-])=O
O\C(=C/C=C/C([O-])=O)C([O-])=O
O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O
[O-]C(=O)\C=C/C=C\C([O-])=O
[H]C(C=C([H])C([O-])=O)=CC([O-])=O
[H]C(C([O-])=O)=C(Cl)C([H])=C(Cl)C([O-])=O
[H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O
N\C(=C/C=C/C([O-])=O)C([O-])=O
OC(\C=C/C([O-])=O)=C\C([O-])=O
O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O
CC(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(C)/C=C/C=C(\C)C([O-])=O
O\C(=C\C=C/C([O-])=O)C([O-])=O
O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O
[O-]C(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O
C(=C/C=C(/C([O-])=O)\O)/CC([O-])=O
O=C([O-])C=CC(=C(C([O-])=O)Cl)Cl
C(\C([O-])=O)=C\C(=C(\Cl)/C(=O)[O-])\Cl
4'-methoxyisoflavones (CHEBI:133959)
Definition: Any methoxyisoflavone which has a methoxy group at the 4-position of the phenyl substituent.
Example SMILES structures:
COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OCC4=CC=CC=C4
COC1=C(C(=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC
COC1=C(C(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC)O
CC1CCCCN1CC2=C(C=CC3=C2OC(=C(C3=O)C4=CC(=C(C=C4)OC)OC)C)O
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC
COC1=CC(=CC(=C1OC)OC)C2=COC3=CC(=C(C(=C3C2=O)OC)OC)OC
CC1=C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=CC(=C(C=C3)OC)OC
COc1ccc(cc1)-c1coc2ccccc2c1=O
COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O
COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O
COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
COc1ccc(cc1)-c1coc2cc(O)c(OC)cc2c1=O
COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O
COc1cc(OC)c(cc1OC)-c1coc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2c1=O
COc1cc(OC)c(cc1OC)-c1coc2cc(O)c(OC)cc2c1=O
COc1cc(cc(O)c1OC)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(O)c2c1=O
COc1ccc(cc1)-c1coc2cc(O)c(OC)c(O)c2c1=O
COc1c(O)cc(cc1CC=C(C)C)-c1coc2cc(O)ccc2c1=O
COc1cc(O)c(c(OC)c1CC=C(C)C)-c1coc2cc(O)ccc2c1=O
COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O
COc1ccc(cc1)-c1coc2cc(OC)c(OC)c(OC)c2c1=O
COc1cc(OC)c(cc1OC)-c1coc2cc(O)ccc2c1=O
C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(CC(O)=O)=O
COc1cc(cc(O)c1OC)-c1coc2cc(O)c(OC)c(O)c2c1=O
COc1cc(cc(OC)c1OC)-c1coc2cc3OCOc3c(OC)c2c1=O
COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O
C12=CC(=CC=C2C(C(=CO1)C=3C=CC(=CC3)OC)=O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O
COc1ccc(cc1O)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O
CC(=O)OC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)OC(=O)C
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3OC)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O
COc1ccc(cc1)-c1coc2cc(O)c(O)cc2c1=O
aporphine alkaloid (CHEBI:134209)
Definition: Any benzylisoquinoline alkaloid that has a structure based on 4H-dibenzo[de,g]quinoline or its 3-methyl derivative.
Example SMILES structures:
COc1ccc-2c(C[C@H]3NCCc4cc5OCOc5c-2c34)c1
CCCN1CCC2=CC=CC3=C2[C@@H]1CC4=C3C(=C(C=C4)O)O
OC1(C2=C(C3=C4C1=NC=CC4=CC(OC)=C3)C=CC(OC)=C2OC)C
C=12C(C3=NC=CC4=CC5=C(C(C1C=C6C(=C2)OCO6)=C34)OCO5)=O
C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)([N+](CCC3=CC(=C2OC)OC)(C)C)[H]
C12=C3[C@](CC4=C1C(=C(OC)C=C4)O)([N+](CCC3=CC5=C2OCO5)(C)C)[H]
C12=C3[C@](CC4=C1C=C(OC)C(=C4)O)(N(CCC3=CC5=C2OCO5)C)[H]
[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23
COc1cc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)c(Oc2cc3C[C@@H]4N(C)CCc5c(OC)c(OC)c(OC)c(-c3cc2OC)c45)cc1OC
Oc1ccc-2c(C[C@H]3NCCc4cc5OCOc5c-2c34)c1
COc1c2OCOc2c2-c3ccccc3C(=O)c3nccc1c23
COc1cc-2c(cc1O)C(=O)c1nccc3cc(OC)c(OC)c-2c13
CN1CCc2cc3OCOc3c3-c4cc(O)ccc4C[C@H]1c23
COc1cc-2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c-2c34)cc1O
COc1cc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(-c2cc1O)c34
COc1ccc2C[C@@H]3N(C)CCc4cc5OCOc5c(c34)-c2c1O
COc1cc-2c(C[C@@H]3NCCc4c(OC)c5OCOc5c-2c34)cc1O
CN1CCc2cccc3-c4ccccc4CC1c23
[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23
C12=C3[C@](CC4=C1C=C(OC)C(=C4)OC)(N(CCC3=CC(=C2OC)OC)C)[H]
COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(O)c-2c34)cc1O
COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O
[H][C@@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(CCN1C)c23
O=C1c2ccc3OCOc3c2-c2c3OCOc3cc3ccnc1c23
[H][C@@]12Cc3ccc(OC)c(O)c3-c3c(OC)c(O)cc(C(=O)C[N+]1(C)C)c23
C12=C3C4=C(C=CC(=C4O)OC)C[C@@]1([N+](CCC2=CC(=C3O)OC)(C)C)[H]
[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1)c23
[H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1C(=O)OC)c23
COc1c(O)ccc2C(=O)c3nccc4cc5OCOc5c(-c12)c34
[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)cc(CCN1C)c23
[H][C@@]12Cc3ccc(OC)c(OC)c3-c3c(O)c(OC)cc(CC[N+]1(C)C)c23
[H][C@]12Cc3ccccc3-c3c(OC)c(O)cc(CCN1)c23
[H][C@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23
[H][C@]12NCCc3cc4OCOc4c(-c4ccccc4[C@H]1O)c23
[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)c(O)c(CCN1)c23
[H][C@]12Cc3ccccc3-c3c(OC)c(OC)c(O)c(CCN1)c23
O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23
COc1cc2ccnc3C(=O)c4ccccc4-c(c1OC)c23
COc1cc2ccnc3C(=O)c4cc5OCOc5cc4-c(c1OC)c23
[H][C@]12Cc3ccccc3-c3c4OCOc4cc(CCN1)c23
COc1cc2CCN(C)[C@@H]3Cc4ccc(O)cc4-c(c1O)c23
O[C@H]1[C@H]2NCCc3cc4OCOc4c(-c4ccccc14)c23
COc1cc2CCN[C@@H]3Cc4ccc(O)cc4-c(c1OC)c23
COc1cc2C[C@@H]3N(C)CCc4cc5OCOc5c(-c2cc1OC)c34
C1=2C=3[C@@](N(CC1)C)(CC4=C(C3C(=C(C2)OC)O)C(=C(C=C4)OC)O)[H]
COc1cc2CCN[C@@H]3Cc4ccccc4-c(c1O)c23
CN1CCc2cc3OCOc3c-3c2[C@H]1Cc1cccc(O)c-31
C=CCN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
CCCN1CCC2=CC=CC3=C2[C@H]1CC4=C3C(=C(C=C4)O)O
CCCN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)OC)O
CN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O
alkanesulfonate oxoanion (CHEBI:134249)
Definition: An alkanesulfonate in which the carbon at position 1 is attached to R, which can represent hydrogens, a carbon chain, or other groups.
Example SMILES structures:
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCC
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCC
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCC
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCC
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC
C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O
C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS([O-])(=O)=O
C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS([O-])(=O)=O)=O)OO
C(CS([O-])(=O)=O)NC(C)=O
C(C(NCCS([O-])(=O)=O)=O)CCCCCC/C=C\CCCCCCCC
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCC
C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC
OC[C@H](O)CS([O-])(=O)=O
[H]C(=O)CCS([O-])(=O)=O
[O-]S(C[C@H]([C@@H](O)C=O)O)(=O)=O
[O-]S(C[C@H](C(=O)CO)O)(=O)=O
C(CS([O-])(=O)=O)NC(CC)=O
CS([O-])(=O)=O
[Na+].[H]C(=C([H])C([H])=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C)C([H])=C([H])C([H])=C1N(CCCCS([O-])(=O)=O)c2ccc3ccccc3c2C1(C)C
CCCCCCCCCCCCCCCCS([O-])(=O)=O
NCCS([O-])(=O)=O
[H][N+](CCO)(CCO)CCS([O-])(=O)=O
OCCN(CCO)CCS([O-])(=O)=O
[H][N+]([H])(CCS([O-])(=O)=O)CC(N)=O
FC(S([O-])(=O)=O)(F)F
CC(=O)NCCCS([O-])(=O)=O
[O-]C(=O)C(=O)CS([O-])(=O)=O
[H]C(=O)CS([O-])(=O)=O
OC(CS([O-])(=O)=O)C([O-])=O
[O-]C(=O)CS([O-])(=O)=O
OC[C@@H](O)CS([O-])(=O)=O
O[C@H](CS([O-])(=O)=O)C([O-])=O
OCCS([O-])(=O)=O
CCS([O-])(=O)=O
CCCCS([O-])(=O)=O
CC(C)S([O-])(=O)=O
OC(CS([O-])(=O)=O)C=O
OCC(O)CS([O-])(=O)=O
[O-]S(C[C@@H](C(=O)[H])O)(=O)=O
[O-]S(C[C@H](C(=O)[H])O)(=O)=O
tertiary allylic alcohol (CHEBI:134397)
Definition: An allylic alcohol in which the carbon atom that links the double bond to the hydroxy group is also attached to two other carbons (R4,R5 =/= H).
Example SMILES structures:
C1C(C=C(C(C1(C)C)(/C=C/C(=C/C(=O)O)/C)O)C)O
[H][C@@]12CC[C@H](C)[C@@]3([H])C[C@@]4(C)CC[C@H](C(C)C)[C@]4([H])C[C@]3(O)\C(C)=C1\CC[C@H]2C
[C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(O)C)C
C1CC=C(CCC(C=CC1(O)C)C(C)C)C
CC(C)=CCC\C(C)=C\CCC(C)(O)C=C
O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O)CC2)[H])(CCC1)C)[H])C)O
[C@@]1(CCC(C=C)(O)C)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O
S(C1C(O)(C=CC(O)C1)CC(O)=O)CC(N)C(O)=O
[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C=C(O)C=C3O)[C@@]1(O)C(CO)=C2
CC(C)[C@@H]1CC\C(C)=C\CCC(C)(O)\C=C\1
CC(C)=CCC\C(C)=C/CCC(C)(O)C=C
CC(C)=CCC\C(C)=C/CC[C@@](C)(O)C=C
CC(C)=CCC\C(C)=C/CC[C@](C)(O)C=C
CC(C)[C@@H]1CC\C(C)=C\CC[C@](C)(O)\C=C\1
CC(C)[C@@H]1CC\C(C)=C\CC[C@@](C)(O)\C=C\1
[H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(C)=O
CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O
CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O
[H][C@]12C[C@](O)(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])C(C)=C
CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
[H][C@]12CCC(C)=C[C@@](CC[C@H]1C)(C(C)C)[C@@H]2O
CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
CC(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
CC(C)=CCC\C(C)=C\CC[C@](C)(O)C=C
CC(C)=CCC\C(C)=C\CC[C@@](C)(O)C=C
CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O
[H]C(C(O)=O)=C(C)\C=C\C1(O)C(C)=CC(=O)CC1(C)C
[H]C(CCC(C)(O)C=C)=C(C)CCC=C(C)C
polyunsaturated dicarboxylic acid (CHEBI:134531)
Definition: A dicarboxylic acid having 2 or more units of unsaturation.
Example SMILES structures:
OC(=O)C\C=C\C=C(/O)C(O)=O
O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O
O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O
OC(=O)\C=C/C=C\C(O)=O
[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O
OC(=O)\C=C/C(O)=C\C(O)=O
O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O
N[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
OC(=O)\C=C\C=C\C(O)=O
OC(=O)\C=C\C=C/C(O)=O
C\C(=C\C=C(\O)C(O)=O)C(O)=O
CC(\C=C/C(O)=O)=C\C(O)=O
[H]C(=CC([H])=C(O)C(O)=O)C(=O)C([H])=CC(O)=O
[H]C(=CC=C([H])C(O)=O)C(O)=O
CC(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(\C)C(O)=O
OC(=O)C=CC=CC=CC=CC(O)=O
OC(=O)\C=C\C=C\C=C\C=C\C(O)=O
OC(=O)\C=C\C=C(/O)C(O)=O
OC(=O)\C=C\C(=O)\C=C/C=C(/O)C(O)=O
OC(=O)CCC(=O)\C=C/C=C(/O)C(O)=O
OC(=O)\C=C/C=C(/O)C(O)=O
OC(=O)CCC(=O)\C=C\C=C(/O)C(O)=O
OC(=O)\C=C\C(=O)\C=C\C=C(/O)C(O)=O
OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
OC(=O)\C=C/C=C(/F)C(O)=O
C(=C\C=C(\C(O)=O)/O)\CC(O)=O
glycol (CHEBI:13643)
Definition: A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent.
Example SMILES structures:
OC(C(O)(C)C)(C)C
OC(C/C=C\C(O)/C=C\CC)C=C
OC(CC#CC(O)/C=C/CC)C=C
C(C(CO)(O)C)C
C=1(C(CO)(O)C)C=CC=CC1
OCCC(CO)=C
OC(CO)\C=N\OC
OCC(C)(O)C
C1=C(CCCC(CO)O)C(NC(N1)=O)=O
C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(C(O)C)O
CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCC1=CC(C)OC1=O)O)O
CC1C=C(CCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)O)O)C(=O)O1
CC1C=C(CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCC)O)O)C(=O)O1
CC1C=C(CCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCC)O)O)C(=O)O1
CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O
C(CCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O)CC
OCC(CO)(C)C
OC(CCCCCCCC)CO
OC[C@H](CC(C(=O)[H])=O)O
C(CCCCCCCC)CCCOCC(O)CO
OCCCO
C[C@H](O)[C@H](C)O
C[C@@H](O)[C@@H](C)O
CC(O)CO
O[C@@H](CS)[C@H](O)CS
C[C@@H](O)CC[C@@H](C)O
OC(CS)C(O)CS
OC[C@@H](O)CCl
OCC(O)CCl
OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCC
OC(CC(O)CCC1=CC(OC)=C(O)C=C1)CCCCCCC
O[C@@](CO)(CCl)[H]
C=CCCCCCCC(CO)O
[C@@H](C1=CC=CC=C1)(CO)O
[C@H](C1=CC=CC=C1)(CO)O
C1CC(C(C=C1)O)O
C[C@H](O)CC[C@H](C)O
OC(CS)C(O)CS
COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1
C[C@@H](O)CO
C[C@H](O)CO
OCCO
OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12
CCCCCCC(O)CO
OCC(O)COc1ccc(Cl)cc1
CCCCCC[C@H](O)CO
CCCCCC[C@@H](O)CO
OCCCCO
O[C@@H](CS)[C@@H](O)CS
O[C@H](CS)[C@H](O)CS
C[C@H](O)CC(C)(C)O
OCCCCCCCCO
Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1
OC[C@@H](O)CS
Cn1c2ncn(CC(O)CO)c2c(=O)n(C)c1=O
O[C@@H]([C@H](O)c1ccccc1)c1ccccc1
CCCCCCCCCCCCCCCCCC(O)CCO
CCCCCCCCCCCCCCCCCCCC(O)CCO
CCCCCCCCCCCCCCCCCCCCCC(O)CCO
CCC(O)CO
CC(O)CCO
CC[C@@H](O)CO
CC[C@H](O)CO
C[C@@H](O)CCO
C[C@H](O)CCO
OCC(O)CNc1ccccc1
OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1
CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O
CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC
OC[C@@H](O)COc1ccc(Cl)cc1
OC[C@H](O)COc1ccc(Cl)cc1
Cn1c2ncn(C[C@@H](O)CO)c2c(=O)n(C)c1=O
Cn1c2ncn(C[C@H](O)CO)c2c(=O)n(C)c1=O
OC[C@@H](O)CS(O)(=O)=O
CC(O)C(C)O
CC(O)CC(C)(C)O
O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
CC(C)C(O)CO
COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(\C=C\CO)cc1OC
OC1C(O)c2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1
OCC(O)CS
C[C@@H](O)[C@H](C)O
CCCCCCCCCCCCCCC(O)CO
OCC(O)CS(O)(=O)=O
Nc1nc2n(CCC(CO)CO)cnc2c(=O)[nH]1
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
CC(O)CCC(C)O
CCCCCCCCCCCCC(O)CO
CCCCCCCCCCCCCCCCC(O)CO
CCCCCCCCCCCCCCCCCCC(O)CO
CCCCCCCCCCCCCCCCCCCCC(O)CO
CCCCCCCCCCCCCCCCCCCCCCC(O)CO
CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
C[C@H](O)[C@@H](O)P(O)(O)=O
COc1cc(ccc1O)C(O)C(CO)c1ccc(O)c(OC)c1
C1(=CC=C(C(=C1NC=2C(=CC(=CC2)I)F)F)F)C(NOC[C@@H](CO)O)=O
N-(fatty acyl)-L-alpha-amino acid anion (CHEBI:136716)
Definition: The conjugate base of a N-fatty-acyl-L-alpha-amino acid arising from deprotonation of the carboxy group; major species at pH 7.3.
Example SMILES structures:
C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O
C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)N[C@H](C([O-])=O)C
C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)C)=O)OO
C(\CCCCCCCC(=O)NCC([O-])=O)=C\CCCCCCCC
C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1)=C\CCCCCCCC
C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CC1=CC=CC=C1)=O
C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CO)=C\CCCCCCCC
C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CCC(=O)N)=C\CCCCCCCC
C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CC(C)C)=C\CCCCCCCC
C(CCCCCCCC(=O)NCC([O-])=O)CCCCCCCCC
C(CCCCCCC/C=C\CCCCCC)(=O)NCC([O-])=O
C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)CC(C)C)=O
C(\CCCCCCCC(=O)N[C@H](C([O-])=O)[C@H](CC)C)=C\CCCCCCCC
C(\CCCCCCCC(=O)N[C@H](C([O-])=O)CCC(=O)[O-])=C\CCCCCCCC
C(=O)([C@@H](NC(=O)CC)CCSC)[O-]
C(CCCCCCCCCC)CCCCC(NCC([O-])=O)=O
C(CCCCCC(NCC(=O)[O-])=O)CCCCC
C(CCCCCC(NCC(=O)[O-])=O)CCC
C(CCCCCC(NCC(=O)[O-])=O)C
CCCC(CC(N[C@H](C([O-])=O)CCC(N)=O)=O)(C)O
CCC/C(=C/C(N[C@H](C([O-])=O)CCC(N)=O)=O)/C
C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(=O)[O-])CO)=O
N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCC)=O
N([C@H](C([O-])=O)CC1=CC=CC=C1)C(CCCCCCCCCCCCCCCCC)=O
C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(=O)N[C@H](C([O-])=O)CC1=CC=CC=C1
C(=O)(N)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]
[NH3+]CCCC[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)[O-]
C(SC)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]
C=1NC=2C=CC=CC2C1C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]
C=1(C=CC(O)=CC1)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]
N(CC([O-])=O)C(CCCCCCC/C=C\C/C=C\CCCCC)=O
O=C(N[C@@H](C)C([O-])=O)CCCCCCCCCCCCCCC
O=C(N[C@@H](C)C([O-])=O)CCCCCCCCCCCCCCCCC
O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\CCCCCCCC
O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\C/C=C\CCCCC
O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCC
O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCCCC
C(CCCCCCCCCC)CC[C@H](CC(NCC([O-])=O)=O)O
C(CCCCCCCCCC)CC[C@H](CC(NCC([O-])=O)=O)OC(=O)CCCCCCCCCCCCCCC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC([O-])=O
CCCCCCCCCCCCCC(=O)NCC([O-])=O
C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCCCC
secondary ammonium ion (CHEBI:137419)
Definition: An organic cation obtained by protonation of any secondary amino compound; major species at pH 7.3.
Example SMILES structures:
CC[NH2+]CC
C=1(C[C@@H]([NH2+]C)C)C=CC=CC1
C1C[NH2+]CC[NH2+]1
[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O
C=1C=C(OCC[NH2+][C@@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC
C=1C=C(OCC[NH2+][C@H](CC2=CC=C(C(=C2)S(N)(=O)=O)OC)C)C(=CC1)OCC
C1=C(C(=CC2=C1[C@@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O
C(C[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)C[NH2+]1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
[C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@]6(O[C@]5(C1)[H])CC[C@@H](C)C[NH2+]6)C)[H])[H])[H])[H]
[H][C@]12CN(C)[C@]([H])(C[NH2+]1)CC1=C[C@]([H])(C(=O)CC1)[C@]1([H])C=C(CCC1=O)C2
[C@]12(C(CCC(=C1)C[C@H]3CN[C@H](C[NH2+]3)CC4=C[C@]2(C(CC4)=O)[H])=O)[H]
[C@@H]12[C@H](O[C@@]3(O[C@H](C)CC([C@@]3(O1)O)=O)[H])[C@H]([C@H]([NH2+]C)[C@@H]([C@@H]2NC)O)O
[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3[NH2+]CCC3)=O
[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3[NH2+]CCC3)=O
C1C[C@]2([C@@](CC[C@@]3([C@@]2(CC[C@@H](C3)O)C)[H])([C@]4([C@]1([C@@]5([C@](C4)(O[C@@]6([C@H]5C)[NH2+]C[C@@H](C)CC6)[H])[H])C)[H])[H])[H]
C1COCC[NH2+]1
C[NH2+]CC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1
[H][C@]12CC3=C(C=CC=C3)[C@](C)([NH2+]1)C1=C2C=CC=C1
C(C[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1)[NH2+]C(C1=CC=CC=C1)C1=CC=CC=C1
O=S(=O)(N1CCC[NH2+]CC1)C1=CC=CC2=C1C=CN=C2
C[C@H](CCC1=CC=CC=C1)[NH2+]C[C@H](O)C1=CC(C(N)=O)=C(O)C=C1
OC(=O)C1=CN(C2CC2)C2=CC(N3CC[NH2+]CC3)=C(F)C=C2C1=O
C(CC[NH3+])CC[NH+](C)C
C=1C=CC=C2C(=CNC12)CC[NH2+]C
C1=C(C(=CC2=C1[C@H]([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O
C[C@H]1[NH2+]CCC2=C1C=C(O)C(O)=C2
OC1=CC2=C(C[NH2+]CC2)C=C1O
COC1=C(OC)C=C2C[NH2+]CCC2=C1
C1=C(C(=CC2=C1C([NH2+]CC2)CC3=CC=C(C(=C3)O)OC)OC)O
[H]\C(C)=C1/C[NH2+][C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC
CC(C[NH2+]C)C
CCC[C@H]([NH2+][C@H]1CCC2=CC(F)=CC(F)=C2C1)C(=O)NC1=CN(C=N1)C(C)(C)C[NH2+]CC(C)(C)C
[H][C@]12CN(C)[C@]([H])(C[NH2+]1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2
C[NH2+]CCC1=CC(OC)=C(OC)C(OC)=C1
CC(C)[NH2+]CC(Cl)C1=CC2=CC=CC=C2C=C1
C1CC[NH2+]C1
C[NH2+]C
C1CCCC[NH2+]1
tertiary ammonium ion (CHEBI:137982)
Definition: An organic cation obtained by protonation of the amino group of any tertiary amino compound.
Example SMILES structures:
[H][C@@]12C[C@@]3([H])CCC(=O)[C@@]4([H])[C@@]3([H])N1C[C@]([H])(CC1=C[C@@]4([H])C(=O)CC1)[NH+](C)C2
C1=CC2=C(C=C1)C(CC[NH+]3C=C(CCC3)CC)=C(N2)C(C(OC)=O)=C
C1=CC2=C(C=C1)C(CC[NH+]3C=C(C=CC3)CC)=C(N2)C(C(OC)=O)=C
[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)O)NC42)[H])[H])CC)[H])C(OC)=O
[C@H]12[C@@]3([C@H](C[C@](C1)(C[NH+]3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H]
[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)O)NC42)[H])[H])CC)[H])[H]
[C@@]12([C@@]3([C@H](C[C@](C1)(C[N+]3(CCC=4C5=C(C=CC(=C5)OC)NC42)[H])[H])CC)[H])[H]
[NH+]1=CC=C(C=2C1=CC(Cl)=CC2)NC(CCC[NH+](CC)CC)C
C=12C(NC(CCC[NH+](CCO)CC)C)=CC=[NH+]C1C=C(C=C2)Cl
NC(=O)C(CC[NH+]1CCCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
[H][C@@]12[C@H](OC(=O)CC[NH+](C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C
[H][C@]12CC[C@H](C)C[NH+]1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C
C[NH+](C)CC(=O)NC1=CC2=C(NC(=O)C3=CC=CC=C23)C=C1
COC1=CC(=CC(OC)=C1OC)C(=O)OCCC[NH+]1CCC[NH+](CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1
C[C@H](C[NH+]1CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F
C[NH+]1CCC2=C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1
CC[NH+]1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12
[H][C@@]12CCC3=C(C=C(O)C=C3)[C@@]1([H])OCC[NH+]2CCC
[H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)CC3=C1C(O2)=C(OC)C=C3
CCNC(=O)N1CC[NH+](CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1
OCC[NH+]1CC[NH+](CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1
[H]C(CC[NH+](C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCC[NH+](CC)CC
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3C[NH+](C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CC[NH+](CCO)CC1
C[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
C=1C=CC(=C2C(=CNC12)CC[NH+](C)C)O
[H]C(=O)C1CC[NH+]2CCCC12
C[NH+]1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2
CC1(C)CC(=O)N(CCCC[NH+]2CCN(CC2)C2=NC=CC=N2)C(=O)C1
[H][C@]1(C[C@H](CC[NH+]1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O
CC[NH+](CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2
C(C[NH+]1CCCC1)OC1=C2COC\C=C\COCC3=CC=CC(=C3)C3=CC=NC(NC(C=C1)=C2)=N3
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O
C1CCCCC1[NH+](C)C
Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc23)cc1
long chain primary alcohol (CHEBI:138088)
Definition: A primary alcohol with a chain length ranging from 13-22 carbons which is usually but not always a fatty alcohol.
Example SMILES structures:
CC(=O)O[C@H](CC(CCCCCCC/C=C\C/C=C\CCCCC)=O)CO
C(/C=C(/CCC=C(C)C)\C)C\C(\C)=C\CC\C(\C)=C\CC/C(/C)=C/CC\C(=C\CO)\C
C(CCCCCCCCCCCCCCC)O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO
CCCCCCCCCCCCCCCCCC(=O)OCCO
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO
OCCCCCCCCCCCCCCCCO
OCCCCCCCCCCCCCCCC=O
CCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCO
C(CCCCCCCCC)CCCCCCCCO
CCCCCCCCCCCCCO
CCC\C=C/C=C/CCCCCCCCCO
CCCCCC\C=C/CCCCCCCCCCO
CCCCCCCC\C=C/CCCCCCCCO
CCCCC\C=C/C\C=C/CCCCCCCCO
CCCCCC\C=C/CCCCCCCCO
CCCCCCCCCCCCCCCCCCCCO
CCCCCCCC\C=C/CCCCCCCCCCCCO
CCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCO
CC(C)CCCCCCCCCCO
CCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCO
CC\C=C/C\C=C/C\C=C/CCCCCCCCO
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCO
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCO
CCCCCCCCCCCCCCCCCCCCCO
CCCC\C=C/CCCCCCCCCCCCO
CC(C)CCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCO
gas molecular entity (CHEBI:138675)
Definition: Any main group molecular entity that is gaseous at standard temperature and pressure (STP; 0degreeC and 100 kPa).
Example SMILES structures:
C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F
O=[13C]=O
O=O
[Ar]
CC=C
[H]N([H])[H]
[H]S[H]
[H]C([H])([H])[H]
O=C=O
[O-][N+]#N
[C-]#[O+]
Cl[H]
N#N
C=C
[H][H]
[C]
[O-][O+]=O
O=O
[O][O]
C#C
C1CO1
ClC=C
[2H][2H]
[3H][3H]
[1H][1H]
ClCl
[He]
[3He]
[4He]
FF
CC(C)C
CCC
[Ne]
[Rn]
[220Rn]
[222Rn]
[219Rn]
[6He]
[8He]
CCCC
CC
I[H]
CC(C)=C
Br[H]
CC#C
CCC=C
[H]C(C)=C([H])C
[H]\C(C)=C(\[H])C
[H]\C(C)=C(/[H])C
[Ar]
[Kr]
[Xe]
FC=C
[129Xe]