MonarchInit/C3PO huggingface dataset:
1-O-acylglycerophosphoethanolamine (CHEBI:55493)
Definition: A glycerophosphoethanolamine having an unspecified O-acyl substituent at the 1-position of the glycerol fragment.
Example SMILES structures:
C(CN)OP(=O)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCCCC)=O
C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(O)[H])OP(=O)(O)OCCN
[C@](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)([H])COP(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
P(OCC(O)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
P(OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC)(OCC[NH3+])([O-])=O
P(OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC)(OCCN)(O)=O
P(OC([C@](O)(C(OC(=O)CCCCCCCCCCCCCCCC)([2H])[2H])[2H])([2H])[2H])(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C\C/C=C\CCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(OCCN)(O)=O
P(OCC(O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
P(OC[C@H](O)COC(=O)CCCCCCCC1C(C1)CCCCCC)(OCC[NH3+])([O-])=O
P(OC[C@H](O)COC(=O)CCCCCCC/C=C/CCCCC)(OCCN)(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
[H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN
[H][C@@](O)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN
[C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)O
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCCN
N-acylglycinate (CHEBI:57670)
Definition: A carboxylic acid anion obtained by deprotonation of the carboxy group of any N-acylglycine.
Example SMILES structures:
C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)[H])C
C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC([O-])=O)=O
N(CC([O-])=O)C(CCCCC)=O
C=1(C=CC=CC1)/C=C/C(NCC([O-])=O)=O
OC=1C=C(C(=O)NCC([O-])=O)C=CC1
C(CNC(=O)C(C)C)(=O)[O-]
C(CNC(=O)CC(C)C)(=O)[O-]
C=1C=C(C=CC1C(NCC([O-])=O)=O)O
O1C=CC=C1C(NCC([O-])=O)=O
C(\CCCCCCCC(=O)NCC([O-])=O)=C\CCCCCCCC
C(CCCCCCCC(=O)NCC([O-])=O)CCCCCCCCC
C(CCCCCCC/C=C\CCCCCC)(=O)NCC([O-])=O
C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)[H])C
C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)O)[H])C
C(CCCCCCCCCC)CCCCC(NCC([O-])=O)=O
C(CCCCCC(NCC(=O)[O-])=O)CCCCC
C(NCC([O-])=O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
C(CCCCCC(NCC(=O)[O-])=O)CCC
C(CCCCCC(NCC(=O)[O-])=O)C
N(CC([O-])=O)C(CCCCCCC/C=C\C/C=C\CCCCC)=O
C(CCCCCCCCCC)CC[C@H](CC(NCC([O-])=O)=O)O
C(CCCCCCCCCC)CC[C@H](CC(NCC([O-])=O)=O)OC(=O)CCCCCCCCCCCCCCC
[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O
[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O
[O-]C(=O)CNC(=O)OCc1ccccc1
COc1cc(\C=C\C(=O)NCC([O-])=O)ccc1O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC([O-])=O
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS([O-])(=O)=O
[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
[O-]C(=O)CNC(=O)c1ccccc1
CC(=O)NCC([O-])=O
Nc1ccc(cc1)C(=O)NCC([O-])=O
C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC([O-])=O)=O)C)[H])[H])C)O)[H])C
CCCCCCCCCCCCCC(=O)NCC([O-])=O
CCCCCCCCCCCCCCCCCCCC(=O)NCC([O-])=O
C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCC
C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCC
C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCCCC
2-hydroxy carboxylate (CHEBI:58896)
Definition: The conjugate base of a 2-hydroxy carboxylic acid.
Example SMILES structures:
O[C@H](Cc1ccc(O)cc1)C([O-])=O
O[C@H](Cc1ccccc1)C([O-])=O
O[C@H]([C@@H](CC)C)C([O-])=O
OC(C(CC)C)C([O-])=O
C(CCCCCC)CC(C(=O)[O-])O
OC(CCCCCC)C([O-])=O
C(C(C([O-])=O)O)C(C)C
OC(CCCC)C([O-])=O
C(CCCCCCCC(C(=O)[O-])O)CC
C(C(C(CCCCCCCCC)O)O)(=O)[O-]
C(CCCCCCC=C(C(=O)[O-])O)CC
C(\CCCCCCC(C(=O)[O-])O)=C\CCCCCCCC
C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)[O-]
C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)[O-])O
C(C(CCCCCC/C=C\CCCCCC)O)(=O)[O-]
CCCC(C(O)C([O-])=O)C([O-])=O
CC(C)C(O)(O)C([O-])=O
O[C@H](C([O-])=O)c1ccc(O)cc1
OC(Cc1c[nH]c2ccccc12)C([O-])=O
CC(C)(O)C([O-])=O
C(CCCCCCCCCCCC(C(=O)[O-])O)CCCCCCC
C(CCCCCCCCCCCC(C(=O)[O-])O)CCCCCCCCCCCCC
C(CCCCCCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
[O-]C(=O)[C@H](O)CC
[O-]C(=O)[C@H](O)CCCC
[O-]C(=O)[C@H](O)CCCCCC
[O-]C(=O)[C@H](O)C(CC)C
O[C@@H](C([O-])=O)c1ccc(O)cc1
OC(C([O-])=O)c1ccc(O)cc1
O[C@@H](Cc1ccccc1)C([O-])=O
OC(Cc1ccc(O)cc1)C([O-])=O
[H]C(C=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
C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
C(CCCCCCCC)CCCCCCC[C@@H](C([O-])=O)O
[H]\C(C=C)=C(/O)C([O-])=O
CCC(O)C([O-])=O
CCCCCCCCCCCCCCC(O)C([O-])=O
O\C(=C/C=C)C([O-])=O
CC[C@H](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
CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCC(O)C([O-])=O
OC(Cc1ccccc1)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
CCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCC[C@H](O)C([O-])=O
short-chain fatty acid anion (CHEBI:58951)
Definition: Any fatty acid anion obtained by removal of a proton from the carboxy group of a short-chain fatty acid (chain length of less than C6).
Example SMILES structures:
O[C@H]([C@@H](CC)C)C([O-])=O
OC(C(CC)C)C([O-])=O
[O-]C(C[C@@H](CC)O)=O
[O-]C(C[C@H](CC)O)=O
CCC/C(=C/C([O-])=O)/C
[O-]C([C@H](CC)C)=O
[O-]C(=O)C#C
OCCCC([O-])=O
CCC(C)CC([O-])=O
CCCC(C)C([O-])=O
CCC(=O)C([O-])=O
CCCCCC([O-])=O
CCC([O-])=O
CCCC([O-])=O
C([C@@H](CC([O-])=O)O)[NH+](C)C
[H]C(CC)=CC([O-])=O
[H]C(CC([O-])=O)=CC
[O-]C(=O)[C@H](O)C(CC)C
CCCCC([O-])=O
[H]\C(C)=C/C([O-])=O
[O-]C(=O)CC=C
[O-]C(=O)CCC=C
[H]\C(C)=C\C([O-])=O
[H]C(C)=CC([O-])=O
CC(C)CC([O-])=O
CC(C)C([O-])=O
CCC(C)C([O-])=O
CC[C@H](C)[C@@H](O)C([O-])=O
[O-]C(=O)CCS
saturated fatty acid anion (CHEBI:58953)
Definition: Any fatty acid anion in which there is no C-C unsaturation.
Example SMILES structures:
CCCCCCCCCCCCC([O-])=O
C(CC(CCCCCCC)O)(=O)[O-]
OC(CCCC(=O)[O-])C
[O-]C(CCCCCCCCCCCCCCCC(C)C)=O
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
OC(C)CCCCCCCCCCCCCCCCCCC(=O)[O-]
[O-]C(=O)CCCCCCCCC(CCCCCCCC)O
[O-]C(C(CCCCCCCCCCCCCCCC)C)=O
[O-]C([C@H](CC)C)=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
CCC(C)CC([O-])=O
CCCC(C)C([O-])=O
CCCCCC([O-])=O
CCC([O-])=O
CCCC([O-])=O
C(CCCCCCCC)CCC([O-])=O
CC(C)CCCCCCCCCCCCC([O-])=O
C([C@@H](CC([O-])=O)O)[NH+](C)C
C(CCCCCCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
CCCCCCCCCCCCCCCCCCCCCC([O-])=O
C(CCCCCCCCCC)CCCCCCC(=O)[O-]
C(CCCCCC)C(=O)[O-]
CCCCCCCCCC([O-])=O
CC[C@](C)(O)C(=O)C([O-])=O
C(CCCCCCCC)CCCCC([O-])=O
C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCC([O-])=O
CCCCCCC([O-])=O
CCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCC([O-])=O
CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O
CC(C)CC([O-])=O
CC(C)C([O-])=O
CCC(C)C([O-])=O
CC[C@@](C)(O)C(=O)C([O-])=O
CCC(C)(O)C(=O)C([O-])=O
CCC(O)CC(=O)C([O-])=O
C(CCCCCCCC)CCCCCCC[C@H](C([O-])=O)O
C(CCCCCCCC)CCCCCCC[C@@H](C([O-])=O)O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
CCCC(CCC)C([O-])=O
CCCCCCCCCCCCCCC(O)C([O-])=O
CC(C)CCCCCCCCCCCC([O-])=O
CC(C)CCCCCCCCCCCCCC([O-])=O
CC[C@H](O)CC(=O)C([O-])=O
CC(C)CCC([O-])=O
CCCCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCCCC[C@H](O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([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
CC(C)CCCC(C)CCC([O-])=O
CCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CC(CO)CCCCCCCCCCCCCC([O-])=O
CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O
CCCCCCCCCCCCCCC(C)C([O-])=O
CCCCCCC(C)CCCCCCCCCCC([O-])=O
CCCCCCCCC(C)CC([O-])=O
CC(C)CCCCCCCCCCC([O-])=O
[O-]C(CCCCCCCCCCC(CCCCCC)O)=O
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCC(O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCC[C@@H](O)C([O-])=O
CCCCCCCCCCCC[C@H](O)C([O-])=O
[O-]C(=O)CCS
straight-chain saturated fatty acid anion (CHEBI:58954)
Definition: Any saturated fatty acid anion lacking a carbon side-chain.
Example SMILES structures:
OC(C)CCCCCCCCCCCCCCCCCCC(=O)[O-]
CCCCCC([O-])=O
C(CCCCCCCC)CCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCC([O-])=O
C(CCCCCCCCCC)CCCCCCC(=O)[O-]
C(CCCCCC)C(=O)[O-]
CCCCCCCCCC([O-])=O
C(CCCCCCCC)CCCCC([O-])=O
C(CCCCCCCCCCCCCCCC)CCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCC([O-])=O
CCCCCCC([O-])=O
CCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCC([O-])=O
CCC(O)CC(=O)C([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O
CC[C@H](O)CC(=O)C([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
branched-chain fatty acid anion (CHEBI:58955)
Definition: Any fatty acid anion with a carbon side-chain or isopropyl termination.
Example SMILES structures:
CC(C)C(=O)C([O-])=O
O[C@H]([C@@H](CC)C)C([O-])=O
OC(C(CC)C)C([O-])=O
[O-]C(CCCCCCCCCCCCCCCC(C)C)=O
C(C(C([O-])=O)O)C(C)C
[O-]C(C(CCCCCCCCCCCCCCCC)C)=O
[O-]C(=O)C(CCCC(C)C)C
CCCC(CC([O-])=O)(O)C
[O-]C([C@H](CC)C)=O
CCC(C)CC([O-])=O
CCCC(C)C([O-])=O
CC(C)CCCCCCCCCCCCC([O-])=O
[O-]C(=O)\C(=C\CC)\C
CC(CCCCCCCCCC(CC([O-])=O)=O)C
C(CCCCCCCCCCC(CC([O-])=O)=O)C(C)C
CC(CCCCCCCCC/C=C/C([O-])=O)C
C(CCCCCCCCCC/C=C/C([O-])=O)C(C)C
[O-]C(=O)[C@H](O)C(CC)C
CC[C@](C)(O)C(=O)C([O-])=O
CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O
CC(C)CC([O-])=O
CC(C)C([O-])=O
CCC(C)C([O-])=O
CC[C@@](C)(O)C(=O)C([O-])=O
CCC(C)(O)C(=O)C([O-])=O
CC(C)C[C@@H](O)C([O-])=O
CC[C@H](C)[C@@H](O)C([O-])=O
CCCC(CCC)C([O-])=O
CC(O)CCC(CC([O-])=O)C(C)=C
C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C
C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C
CC(C)CCCCCCCCCCCC([O-])=O
CC(C)CCCCCCCCCCCCCC([O-])=O
CC(C)CCC([O-])=O
CC(C)CCCC(C)CCC([O-])=O
CC(C)CCCCCCCCCC([O-])=O
CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O
CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O
CC(CO)CCCCCCCCCCCCCC([O-])=O
CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C([O-])=O
CCCCCCCCCCCCCCC(C)C([O-])=O
CCCCCCC(C)CCCCCCCCCCC([O-])=O
CCCCCCCCC(C)CC([O-])=O
CC(C)CCCCCCCCCCC([O-])=O
CCCCCCCCCCCCCCC[C@H](C)C([O-])=O
CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C([O-])=O
C(CCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
C(CCCCCCCCC(C)C(OC)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C(=O)[O-])CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
C(CCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
straight-chain fatty acid anion (CHEBI:59203)
Definition: A fatty acid anion formed by deprotonation of the carboxylic acid functional group of a straight-chain fatty acid.
Example SMILES structures:
C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\C(C/C=C\CCCC(=O)[O-])O
C(=C/[C@]1([C@](C/C=C\CCCCC)(O1)[H])[H])\[C@H](C/C=C\CCCC(=O)[O-])O
C(CCCC)[C@H]1[C@H](\C=C\[C@H](C/C=C\C/C=C\CCCC([O-])=O)O)O1
CCCCCC#CC\C=C/CCCCCCCC([O-])=O
[O-]C(=O)CCCCC=O
[H]C(CC)=CCCCCCCC([O-])=O
CCCCC\C=C/CCCCCCCC([O-])=O
[H]C(CC)=CC([O-])=O
[H]C(CC([O-])=O)=CC
CCCCCC\C=C/CCCCCCCCCC([O-])=O
CCCCCC\C=C\CCCCCCCCCC([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
CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=O
CC\C=C/C=C/C=C/C=C\CCCCCCCC([O-])=O
CC\C=C\C=C\C=C\C=C\CCCCCCCC([O-])=O
CCCCCCCCCC\C=C/CCCCCCCCCC([O-])=O
CCCCC\C=C/CCC([O-])=O
[O-]C(=O)CCCCCCCC=C
[O-]C(=O)CCC=C
[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
[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O
CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O
CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O
CCCCCCCC\C=C/C=C/CC([O-])=O
CCCCCCCCCCCCC\C=C\C([O-])=O
CC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O
CCCCCCCCC\C=C/CCCCC([O-])=O
C(\C([C@H]1[C@H](C/C=C\CCCCC)O1)O)=C\C/C=C\CCCC(=O)[O-]
CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O
CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC([O-])=O
[O-]C(=O)CCCCCCCCC=C
CCCCCCC=CCCCC([O-])=O
CCCCCCCCC=CCCCCCCCCC([O-])=O
N-hydroxy-alpha-amino-acid anion (CHEBI:59258)
Definition: An N-hydroxylated alpha-amino-acid anion.
Example SMILES structures:
O=C([O-])[C@@H](NO)CCCCSC
O=C([O-])[C@@H](N(O)O)CCCCSC
O=C([O-])[C@@H](NO)CCCCCSC
O=C([O-])[C@@H](N(O)O)CCCCCSC
O=C([O-])[C@@H](NO)CCCCCCSC
O=C([O-])[C@@H](N(O)O)CCCCCCSC
O=C([O-])[C@@H](NO)CCCCCCCSC
O=C([O-])[C@@H](N(O)O)CCCCCCCSC
O=C([O-])[C@@H](NO)CCCCCCCCSC
O=C([O-])[C@@H](N(O)O)CCCCCCCCSC
[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])N(O)O)=O
ON[C@@H](Cc1ccc(O)cc1)C([O-])=O
ON[C@@H](Cc1ccccc1)C([O-])=O
ON(O)[C@@H](Cc1ccccc1)C([O-])=O
ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
CSCCCCC(NO)C([O-])=O
CSCCCCCC(NO)C([O-])=O
CSCCCCCCC(NO)C([O-])=O
CSCCCCCCCC(NO)C([O-])=O
CSCCCCCCCCC(NO)C([O-])=O
CSCCCCCCCCC(N(O)O)C([O-])=O
CSCCCCC(N(O)O)C([O-])=O
CSCCCCCC(N(O)O)C([O-])=O
CSCCCCCCC(N(O)O)C([O-])=O
CSCCCCCCCC(N(O)O)C([O-])=O
CC[C@H](C)[C@H](NO)C([O-])=O
CC[C@H](C)[C@H](N(O)O)C([O-])=O
CC(C)[C@H](NO)C([O-])=O
CC(C)[C@H](N(O)O)C([O-])=O
essential fatty acid (CHEBI:59549)
Definition: Any member of the sub-set of polyunsaturated fatty acid for which there is an absolute dietary requirement.
Example SMILES structures:
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
O(C(=O)\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]
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
C(\C/C=C\C/C=C\C/C=C\CC)=C\C/C=C\C/C=C\CCC(=O)O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O
CCCCC\C=C/CCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
C(CCC(O)=O)CCCCCC/C=C\C/C=C\C/C=C\CC
C(=C\C/C=C\C/C=C\CCCCCC(O)=O)\C/C=C\CCCCC
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
CCCCC\C=C\C\C=C\CCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)=O
CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC[N+](C)(C)C
CC\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(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=C/CCCCCCC(O)=O
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(O)=O
medium-chain fatty acid anion (CHEBI:59558)
Definition: A fatty acid anion resulting from the deprotonation of the carboxylic acid moiety of a medium-chain fatty acid.
Example SMILES structures:
OCCCCCCCCCC([O-])=O
CC(=O)CCCC([O-])=O
C(CC(CCCCCCC)O)(=O)[O-]
OC(CCCC(=O)[O-])C
C(CCCCCC)CC(C(=O)[O-])O
CCCCCC(CC(=O)[O-])O
OC(CCCCCC)C([O-])=O
OC(CCCC)C([O-])=O
[O-]C(=O)C/C=C/C=C\CCCCCC
C(C(C(CCCCCCCCC)O)O)(=O)[O-]
C(CCCCCCC=C(C(=O)[O-])O)CC
C(CCCCCCCC(C(=O)[O-])=O)CC
C(/C=C/CCCCC)(=O)[O-]
[O-]C(=O)C(CCCC(C)C)C
[C@H](CCC=C(C)C)(CC([O-])=O)C
C(CCCCCCCCCCC(=O)[O-])(=O)[H]
[O-]C(=O)C\C=C/C=C/CCCCCC
CCCCC(O)CCCCCCC([O-])=O
CCC(O)CCCCCCCCC([O-])=O
CCCC(O)CCCCCCCC([O-])=O
CCCCCC([O-])=O
C(CCCCCCCC)CCC([O-])=O
[H]C(CC)=CCCCCCCC([O-])=O
[O-]C(=O)[C@H](O)CCCC
[O-]C(=O)[C@H](O)CCCCCC
CCCCCCCCCC([O-])=O
CCCCCCCCC([O-])=O
CCCCCCC([O-])=O
CCCCCCCCCCC([O-])=O
OCCCCCC([O-])=O
CCCCC\C=C/CCC([O-])=O
[O-]C(=O)CCCCCCCC=C
OCCCCCCCCCCCC([O-])=O
[H]C(C)=CC([H])=CC([O-])=O
CCC(O)CC(=O)C([O-])=O
CC[C@H](O)CC(=O)C([O-])=O
CC(C)CCC([O-])=O
CCCCCCCCCC(O)CC([O-])=O
OCCCCCCCCCC(O)CC([O-])=O
CC(O)CCCCCCCCCC([O-])=O
CC(C)CCCC(C)CCC([O-])=O
[O-]C(=O)CCCCCCCC=O
C\C=C\C=C\C([O-])=O
C[C@@H](O)CCCCCCCCCC([O-])=O
[O-]C(=O)CCCCCCCCC=C
CCCCCCC=CCCCC([O-])=O
CCCCCCCCC(C)CC([O-])=O
C(CCCCCCCC)/C=C/C(=O)[O-]
CCCCCC(O)CCCCCC([O-])=O
L-alpha-amino acid anion (CHEBI:59814)
Definition: Conjugate base of an L-alpha-amino acid arising from deprotonation of the C-1 carboxy group.
Example SMILES structures:
O=C([O-])[C@@H]([NH3+])CC=1C=CC(=CC1)OS([O-])(=O)=O
C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O
C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O
C([O-])(=O)C[C@H]([C@@H](C(=O)[O-])[NH3+])O
C\C(CO)=C/CNc1ncnc2n(C[C@H](N)C([O-])=O)cnc12
NCC[C@H](N)C([O-])=O
N[C@@H](CC(O)C([O-])=O)C([O-])=O
CC(=O)[C@H](N)C([O-])=O
N[C@@H](C(O)CC([O-])=O)C([O-])=O
CCCC[C@H](N)C([O-])=O
N[C@@H](CS([O-])=O)C([O-])=O
O=C([O-])[C@@H](N)[C@@H](C)[NH2+]C(CC([O-])=O)C(=O)[O-]
[O-]C(=O)[C@H](C(C)C)NC(=[NH2+])N
[O-]C(=O)[C@H](CS)NC(=[NH2+])N
[O-]C(=O)[C@H]([C@H](CC)C)NC(=[NH2+])N
[O-]C(=O)[C@H](CC(C)C)NC(=[NH2+])N
[O-]C(=O)[C@H](CCSC)NC(=[NH2+])N
[O-]C(=O)[C@H](CC=1C=CC(=CC1)O)NC(=[NH2+])N
CC[C@H](N)C([O-])=O
C[NH2+][C@@H](CCC([O-])=O)C([O-])=O
N[C@@H](CCC([O-])=O)C([O-])=O
N[C@@H](CC([O-])=O)C([O-])=O
N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O
C[C@H](N)C([O-])=O
N[C@@H](CS)C([O-])=O
N[C@@H](Cc1ccccc1)C([O-])=O
NCCCC[C@H](N)C([O-])=O
CC[C@H](C)[C@H](N)C([O-])=O
CC(C)C[C@H](N)C([O-])=O
N[C@@H](CC(N)=O)C([O-])=O
N[C@@H](CCC(N)=O)C([O-])=O
N[C@@H](CCCNC(N)=N)C([O-])=O
N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O
N[C@@H](Cc1ccc(O)cc1)C([O-])=O
[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O
[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O
N[C@@H](CC(Cl)=C)C([O-])=O
C[C@@H](O)[C@H](N)C([O-])=O
N[C@@H](CO)C([O-])=O
CC(C)[C@H](N)C([O-])=O
[O-]C(=O)[C@@H]1CCCN1
NCCC[C@H](N)C([O-])=O
C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O
N[C@@H](CC#N)C([O-])=O
NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O
[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O
[NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O
[O-]C(=O)[C@@H]1CCC(=O)N1
[H]C(=O)[C@H](N)C([O-])=O
[NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O
CC(C)=CCNc1ncn(CC[C@H](N)C([O-])=O)c2ncnc12
OC1CN[C@@H](C1)C([O-])=O
N[C@@H](CCS)C([O-])=O
N[C@@H](CSSC[C@H](N)C([O-])=O)C([O-])=O
[NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O
NCC[C@@H](O)CNCCCC[C@H](N)C([O-])=O
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O
N[C@@H](CC(=O)c1ccccc1N)C([O-])=O
N[C@@H](Cc1ccc(O)c(O)c1)C([O-])=O
CNC(=N)NCCC[C@H](N)C([O-])=O
[H]C(=O)c1ccc2oc3cc(=O)c(N)c(SC[C@H](NC(C)=O)C([O-])=O)c3nc2c1
CC(=O)N[C@@H](CSc1c(N)c(=O)cc2oc3ccc(cc3nc12)C([O-])=O)C([O-])=O
C(=O)([C@@H](N)CCC(NC=1C=CC2=C(C1)C=CC=C2)=O)[O-]
oxo fatty acid anion (CHEBI:59836)
Definition: A fatty acid anion carrying one or more oxo substituents
Example SMILES structures:
CC(C)C(=O)C([O-])=O
CC(=O)CCCC([O-])=O
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
C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC=O
C(=C/C=C/C(CCCCCCCC([O-])=O)=O)/CCCCC
C(CCC\C=C/C=C/C(C/C=C\C/C=C\CCCCC)=O)(=O)[O-]
C(C(/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC
C(CCCCCCC\C=C/C=C/C(CCCCC)=O)CC(=O)[O-]
CC(=O)CC([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(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O
C(C([O-])=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O
C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O
C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CC)=O
C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)[O-])=O
C(C([O-])=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
C(C([O-])=O)CCCCC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
C(CCCCCCCC(C(=O)[O-])=O)CC
C(CCCCCCCCCCC(=O)[O-])(=O)[H]
C(CCCCCCCCCC(=O)[H])CCCCC([O-])=O
[H]C(=O)CCCC([O-])=O
[O-]C(=O)CCCCC=O
C(/C=C\C/C=C\C/C=C\CCCC([O-])=O)C(C(C/C=C\CC)O)=O
O=C(CCCCCCCCC([O-])=O)C/C=C\CCCCC
O=C(CCCCCCCCC([O-])=O)/C=C/CCCCCC
O=C(CCCCCCCCC([O-])=O)CCCCCCCC
[O-]C(CCCC(/C=C/C=C\CCCCCCCCC)=O)=O
[O-]C(CCCC(/C=C/C=C\CCCCCCCCCO)=O)=O
C(CC/C=C\C/C=C/C=C/C(CCCCC)=O)C(=O)[O-]
C(CC/C=C\C/C=C/CCC(CCCCC)=O)C(=O)[O-]
CCC(=O)CC([O-])=O
CC(CCCCCCCCCC(CC([O-])=O)=O)C
C(CCCCCCCCCCC(CC([O-])=O)=O)C(C)C
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCCCC
C(CCCCCCCCCC(CC([O-])=O)=O)CCCCCCCCCCCCCCCCC
CCCC(=O)C([O-])=O
CCCCCCCCCC(=O)CC([O-])=O
CCCCC(=O)C([O-])=O
CC(=O)CCC([O-])=O
CCC(O)CC(=O)C([O-])=O
CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O
[H]C(=O)CCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O
CC[C@H](O)CC(=O)C([O-])=O
CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O
CCCCC\C=C/C\C=C/C=C/C(=O)C\C=C/CCCC([O-])=O
C(CCC(CC(=O)[O-])=O)CCCC
[O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O
[O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O
[O-]C(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC=O
[O-]C(=O)CCCCCCCC=O
CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O
CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O
C(CCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1C(CCCCCCCCCCCCCCCCCC(O)C(C([O-])=O)CCCCCCCCCCCCCCCCCCCCCC)C1)CCCCCCCCC
C(CCC/C=C\C/C=C\CC(/C=C/C=C\CCCCC)=O)(=O)[O-]
C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC=O
C(CCCC([O-])=O)CCC/C=C\C=C\C(CCCCC)=O
C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)=O
C(\[C@H](CCCC([O-])=O)O)=C\C=C\C=C\[C@@H](C\C=C/C=C/C(CC)=O)O
purine deoxyribonucleoside (CHEBI:60173)
Definition: A deoxyribonucleoside containing a purine base.
Example SMILES structures:
C1[C@H](C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O
C1CC(OC1CO)N2C=NC3=C2N=CN=C3N
C1=NC2=C(C(=N1)N)N=CN2C3[C@H]([C@H](C(O3)CO)O)S
O1[C@@H](N2C3=NC=NC(N)=C3NC2=O)C[C@H](O)[C@H]1CO
Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1
Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
O1C(N2C=3N=CNC(=O)C3N=C2)CC(O)C1CO
P(OOOCC1OC(N2C=3N=C(NC(=O)C3N=C2)N)CC1O)(OP(O)(O)=O)(O)=O
O1C(N2C=3N=C(NC(=O)C3N=C2NC4=NC=5NC=6C(C5C=C4)=CC=CC6)N)CC(O)C1CO
N1C(NC2=C(C1=O)N=CN2[C@@H]3O[C@@H]([C@H](C3)O)CO)=O
O1[C@@H](N2C=3N=C(NC(=O)C3N=C2)NCC)C[C@H](O)[C@H]1CO
O1[C@@H](N2C3=NC=NC(=C3N=C2)N)[C@H](N)[C@@H]([C@H]1CO)O
O=C1NC(=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@H]([C@H]3N)O)N
O1[C@@H](N2C3=NC=NC(=C3N=C2)NC/C=C(/CO)\C)C[C@@H]([C@H]1CO)O
O1C(N2C=3N=C(N=C(OCC(O)=O)C3N=C2)N)CC(O)C1CO
O1[C@@H](N2CNC3=C2N=C(NC3=O)N)C[C@H](O)[C@H]1CO
ClC1=NC(=NC=2N([C@@H]3O[C@@H](CC3)CO)C=NC21)N
O1C(N2C=3N=CNC(=O)C3N=C2)CCC1CO
COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O
OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O
Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O
C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O
C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2cncnc12
CNc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1
NC=1N=CN=C2C1N=CN2[C@@H]3O[C@H](CO)CC3
C1=NC2=C(N1C3C(C(C(O3)CO)O)F)N=C(N=C2N)Cl
divalent metal cation (CHEBI:60240)
Definition: A metal cation with a valence of two.
Example SMILES structures:
[Hg++] [Mg++] [Fe++] [Mn++] [Cu++] [Zn++] [Ca++] [Sn++] [Be++] [Ge++] [Ru++] [Os++] [U++] [V++] [Cr++] [Sr++] [Ba++] [Gd++] [La++] [Cd++] [Co++] [Eu++] [Ni++] [Pb++] [Pt++] [Y++]
indole alkaloid cation (CHEBI:60521)
Definition: Any cation arising from protonation of at least one of the amino functions in an indole alkaloid.
Example SMILES structures:
[C@@]123C(=NC4=C1C=CC(=C4)OC)[C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O
[C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O
[C@@]123C(=NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O
C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC
C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)O)C(=O)OC
[C@@]123CC[NH+]4[C@]3([C@](CC(=C2NC5=C1C=CC=C5)C(OC)=O)(CCC4)[C@H](O)C)[H]
C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC
C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC
C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)OC(=O)C)C(=O)OC
C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC
C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])C(C)OC(=O)C)C(=O)OC
C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC
C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2C(C)=O)[H])[H])O
C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2C(CC([O-])=O)=O)[H])[H])O
O=C1N2[C@@H]3[C@@]4([C@H]5[NH+](CC4)C\C(\[C@H](C5)C3=CC1)=C\CO)C6=C2C=CC=C6
C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC(=CC6)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=CC6)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O
C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=C(C6)O)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O
C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=C(C6)OC)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O
C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
[H][C@@]12[NH+]3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC
[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21
[H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC
CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC
C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23
CC[C@@H]1[C@@H](O)[NH+]2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O
C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]
amide fungicide (CHEBI:60600)
Definition: Compounds that contain an amide group as a key feature of their structure and which have been used as fungicides.
Example SMILES structures:
O1C(=C(C(=C1C)C(=O)NC2=CC=CC=C2)C)C
C=1(C=C(C=NC1CNC(C=2C(=C(C(=C(C2F)F)OC)F)F)=O)C(F)(F)F)Cl
Oc1ccccc1C(=O)Nc1ccccc1
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1
CCC1(C(C)C1(Cl)Cl)C(=O)NC(C)c1ccc(Cl)cc1
CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1
COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
CC(C)OC(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1
CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
Cc1nc(c(s1)C(=O)Nc1c(Br)cc(OC(F)(F)F)cc1Br)C(F)(F)F
Fc1ccc(c(\C(NC(=O)Cc2ccccc2)=N\OCC2CC2)c1F)C(F)(F)F
C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
[O-][N+](=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1
Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl
CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1
Cc1nnsc1C(=O)Nc1ccc(C)c(Cl)c1
CNC(=O)C(=N\OC)\c1ccccc1Oc1ccccc1
CNC(=O)C(=N\OC)\c1ccccc1CO\N=C(/C)\C(=N\OC)\C(\C)=N\OC
CN(C)S(=O)(=O)n1c(nc(Cl)c1-c1ccc(C)cc1)C#N
CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12
CC1(CCCCC1)C(=O)Nc1ccc(O)c(Cl)c1Cl
COCC(=O)N(N1CCOC1=O)c1c(C)cccc1C
Cc1occc1C(=O)Nc1ccccc1
CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)c1ccc(C)cc1
Ic1ccccc1C(=O)Nc1ccccc1
Clc1ccc(NC(NC=O)C(Cl)(Cl)Cl)cc1Cl
CON(C1CCCCC1)C(=O)c1cc(C)oc1C
Cc1ccccc1C(=O)Nc1ccccc1
CC1=C(CCCO1)C(=O)Nc1ccccc1
CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl
Cc1nc(C)c(s1)C(=O)Nc1ccccc1
COC(=O)[C@@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
CC(C)Oc1ccc(C(=O)C(C)(C)NC(=O)c2sccc2C)c(C)c1
FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1
Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(n1)C(F)F
Cn1cc(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(n1)C(F)F
CNC(=O)C(=N\OC)\c1ccccc1COc1cc(C)ccc1C
CNC(=O)C(=N\OC)\c1ccccc1CO\N=C(/C)\C=C\c1c(Cl)cccc1Cl
OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1Cl
Cc1sc(c(C(=O)NCC=C)c1C)[Si](C)(C)C
CC(C)[C@H](NC(O)=O)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1
Clc1nsc(C(=O)Nc2ccccc2C#N)c1Cl
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl
leucoanthocyanidin (CHEBI:60835)
Definition: A hydroxyflavan with hydroxy groups at positions 3 and 4. Further oxygenation may be present at other ring positions. They are considered as derivatives of anthocyanidin and hence are termed leucoanthocyanidin.
Example SMILES structures:
O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
OC1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1
O1[C@@H]([C@@H](OC)[C@@H](O)C2=C1C(OC)=C(O)C=C2)C3=CC(O)=C(O)C=C3
O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1
O1C(C(O)C(O)C=2C1=CC=CC2)C3=CC=C(O)C=C3
O1C(C(O)C(O)C2=C1C=C(O)C=C2)C3=CC=C(O)C=C3
O1[C@@H]([C@@H](O)[C@@H](O)C2=C1C(=C(O)C(=C2OC)C)C)C3=CC=C(OC)C=C3
O1[C@@H]([C@H](O)[C@H](OCC)C2=C1C(O)=C(O)C=C2)C3=CC(O)=C(O)C=C3
O1[C@@H]([C@@H](O)[C@@H](O)C2=C1C=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3
O1[C@@H]([C@@H](O)[C@H](O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C(O)=C3
O1[C@@H]([C@@H](OC)[C@@H](OC)C2=C1C=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3
O1C(C(O)C(O)C=2C1=CC(O)=CC2O)C3=CC=C(O)C=C3
O1[C@@H]([C@@H](O)[C@@H](O)C2=C1C(O)=C(O)C=C2)C3=CC=C(O)C=C3
O1[C@@H]([C@@H](O)[C@H](O)C2=C1C(OC)=C(O)C=C2)C3=CC(O)=C(O)C=C3
O1[C@@H]([C@@H](O)[C@H](O)C2=C1C(OC)=C(O)C=C2)C3=CC=C(O)C=C3
O1[C@@H]([C@H](O)[C@H](O)C2=C1C(O)=C(O)C=C2)C3=CC=C(O)C=C3
O1[C@H]([C@@H](O)[C@@H](O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
O1[C@H]([C@H](O)[C@@H](O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
O1[C@@H]([C@H](O)[C@H](O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
O1[C@@H]([C@@H](O)[C@H](O)C2=C1C=C(O)C=C2)C3=CC(O)=C(O)C=C3
O1[C@@H]([C@H](O)[C@@H](O)C2=C1C(O)=C(O)C=C2)C3=CC=C(O)C=C3
OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1
O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
O[C@H]1[C@@H](O)c2ccc(O)cc2O[C@@H]1c1ccc(O)cc1
racemate (CHEBI:60911)
Definition: A racemate is an equimolar mixture of a pair of enantiomers.
Example SMILES structures:
C(CC[N+]1(C)CCCC1)(O)(C2CCCCC2)C3=CC=CC=C3.[Cl-]
C(CCCN1[C@H](C)CCC[C@@H]1C)(O)(C2=CC=CC=C2)C3=CC=CC=N3
C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O
C=12C(=C(N=CN1)NC3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C
O1C(/C(/[C@@H]2[C@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O.O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O
COC1=CC(=O)OC(C1)\C=C\C1=CC=CC=C1
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
OC(=O)C(C(N)C(O)=O)C
Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
Cl.Cl.ClC1=CC=C2CCC3=CC=CC=C3N(CCCN3CCC4(CC3)N3CCCCC3NC4=O)C2=C1
CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1
O.Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
C1(=CC=C(C=C1)C=2C=3C(N(C2/C=C/[C@@H](C[C@@H](CC(O)=O)O)O)C(C)C)=CC=CC3)F
C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC
O.Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
N12C(C(C(=O)O)CC1)=CC=C2C(=O)C3=CC=CC=C3
[C@](OC(C)=O)(CCC=C(C)C)(C=C)C
CC(C)=CCCC1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1
OC(=O)CCCC(\C=C\c1ccccc1)c1c(O)cc2OC(CC(=O)c2c1O)c1ccccc1
CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCC(=O)OCC(O)CO
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCCCC(=O)OCC(O)CO
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO
CCCCCCCCCCCCCC(=O)OCC(O)CO
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)CO
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
CCCCCCCCCCCCCCCC(=O)OCC(O)CO
CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC
COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1O
COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC
CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C
CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl
[NH3+]C1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F
CS(O)(=O)=O.C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1
Cl.C1CCC(CC1)c1ccc2n3CCNC4CCCc(c34)c2c1
C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O
C1(C(C(C(=C(C1)O)/C(/CCC)=N/OCC=C)=O)C(OC)=O)(C)C
O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
CCCCCCCC(=O)OCC(O)CO
C(OCCCCCCCCCCCC)(COCCCCCCCCCCCC)COC(CCCC(OC=1C(=C2C(=CC1)N=C3C(O2)=CC(C=C3)=O)C)=O)=O
C4-dicarboxylate (CHEBI:61336)
Definition: A dicarboxylate that contains four carbon atoms.
Example SMILES structures:
[O-]C(=O)C#CC([O-])=O
O[C@H](CC([O-])=O)C([O-])=O
O[C@@H](CC([O-])=O)C([O-])=O
OC(CC([O-])=O)C([O-])=O
[O-]C(=O)CC(=O)C([O-])=O
CC(C([O-])=O)C([O-])=O
O\C(=C/C([O-])=O)C([O-])=O
O\C(C([O-])=O)=C(\O)C([O-])=O
N[C@@H]([C@H](O)C([O-])=O)C([O-])=O
O=C([O-])[C@@H](N)[C@@H](C)[NH2+]C(CC([O-])=O)C(=O)[O-]
[O-]C(=O)\C=C\C([O-])=O
N[C@@H](CC([O-])=O)C([O-])=O
N[C@H](CC([O-])=O)C([O-])=O
NC(CC([O-])=O)C([O-])=O
[O-]C(=O)CCC([O-])=O
[O-]C(=O)\C=C/C([O-])=O
O[C@H]([C@@H](O)C([O-])=O)C([O-])=O
O[C@@H]([C@H](O)C([O-])=O)C([O-])=O
O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O
OC(C(O)C([O-])=O)C([O-])=O
N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O
[H]C(=C([H])C([O-])=O)C([O-])=O
[O-]C(=O)CC(S)C([O-])=O
[O-]C(=O)[C@@H]1O[C@H]1C([O-])=O
OC(C([O-])=O)C(=O)C([O-])=O
[O-]C(=O)CC(=N)C([O-])=O
[O-]C(=O)CC(S[Au])C([O-])=O
nonclassic icosanoid (CHEBI:61703)
Definition: Any biologically active signalling molecule made by oxygenation of C20 fatty acids other than the classic icosanoids (the leukotrienes and the prostanoids).
Example SMILES structures:
C(\[C@H](CCCC(O)=O)O)=C\C=C\C=C\[C@@H](C/C=C\C=C\C(CC)=O)O
C(C(CC/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC
C(\C=C/C=C/[C@@H](C/C=C\CC)O)=C/C=C/C(C(CCCC(=O)O)O)O
OC(CCCC(\C=C/C=C/C=C/C(C\C=C/C=C/[C@@H](CC)O)O)O)=O
O=C(CCC/C=C\C/C=C\C/C=C\[C@@H]([C@H]1[C@H](CCCCC)O1)O)O
O=C(CCC/C=C\C/C=C\C/C=C\C([C@@H]1[C@H](CCCCC)O1)O)O
O=C(CCC/C=C\C/C=C\C/C=C\C(C(C(CCCCC)O)O)O)O
O=C(CCC/C=C\C/C=C\CC(C(/C=C/C(CCCCC)O)O)O)O
O=C(CCC/C=C\C/C=C\C/C=C\C(C1C(CCCCC)O1)O)O
O=C(CCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](CCCCC)O1)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
O[C@@H](CCCC(OC)=O)[C@H](O)/C=C/C=C/C=C\C=C\[C@@H](O)CCCCC
OC(CCCCC)C(O)\C=C\C=C\C=C\C=C\C(O)CCCC(O)=O
O=C(CCC/C=C\C/C=C\CC(/C=C/C(C(CCCCC)O)O)O)O
CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)NCC(O)=O)[C@@H](O)CCCC(O)=O
CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O
CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC(O)=O
CCCCC[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O
CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O
CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O
CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC(O)=O
CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O
CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O
CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC(O)=O
CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC(O)=O
CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC(O)=O
CCCCC\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1C\C=C/CCCC(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\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
monounsaturated fatty aldehyde (CHEBI:61870)
Definition: Any fatty aldehyde with one double or triple bond located at any position in the aliphatic chain.
Example SMILES structures:
C(CCCCCC=C)CCC=O
O=CC(CCCCCCCC=C)C
C(CCCCCCC)/C=C/C=O
C(CCCCCCC)C(=CC=O)[H]
C(CCCCCC)/C=C/C=O
C(CCCC(=C(CC)[H])[H])=O
CC/C=C\CCCCC(=O)[H]
CCCCCC/C=C/C(=O)[H]
CCCC/C=C/C=O
[H]C(CCCCCCCCCCCCCCC=C)=O
C(=C\CCCCCCCCCC=O)\CCCC
C(/C=C/CC)(=O)[H]
OC[C@H](/C=C/C=O)O
O=C\C=C\CCCCCCCCCCCCCCC
O=CCCCC=C
[H]C(=O)CCCCCCC([H])=C([H])CCCCCCCC
O=CCCCC/C=C/C
O=CCCCCCCCCC/C=C/CC
O(O)C(CCCCC)/C=C/C=O
O=C\C(\CCCC)=C\C
O=CCC/C=C\CCCCCCC
O=CCC/C=C/C
O=CCCCCCCC\C=C\CCCCCCCC
[H]C(=O)\C=C\CCCCCCCCCCCCC
O=CCCC/C=C/C=O
O=C\C=C\CCCCCCCCCCC
[H]C(=O)CCCCCC\C=C/CCCCCCCC
[H]C(=O)CCCCCC\C=C\CCCCCCCC
O=CCCCCCC/C=C\CCCCC
O=CCCCCCCC/C=C/CCCC
O=CCCC\C=C\CCCCCCCC
O=CCCCCCCCCC/C=C\CC
O=CCCC/C=C\CCCCCCCC
O=CCCCCC/C=C\CCCCCC
O=CCCCCCCC/C=C\CCCC
O=CCCCCC\C=C\CCCCCC
O=CCCCCCCCCC/C=C\CCCCCCCC
O=CCCCCCCCC/C=C/CCCCC
O=C/C=C\CCCCCCCCCCCCC
O=CCCCCC/C=C\CCCCCCCC
O=CCCCCCCC/C=C\CCCCCC
O=CCCCCCCCC/C=C\CCCCC
O=CCCCCCCCCCC/C=C\CCC
O=CCCCCC\C=C\CCCCCCCC
O=CCCCCCCC/C=C/CCCCCC
OC(CCCC)/C=C/C=O
OC(CC)/C=C/C=O
O=C\C=C\CCCCCCCCCC
O=C(CCCCCCCCCC=C)CC=O
C(/C=C\CCC)=O
O=CCCCCCCCC/C=C\CCCCCCCC
O=CCCCCCC\C=C\CCCCC(CC)C
O=CCCCCCC\C=C\CCCC[C@@H](CC)C
O=CCCCCCCCCCCCCC/C=C\CCCCCCCC
[H]C(=O)C(\CC)=C\CCC
[H]C(=O)C(\CC)=C/CCC
O=CC/C=C\CCCCC
O=CCC\C=C\CCCC
O=CC=CCCCCCCCCCCC
[H]C(=O)\C=C/CCCCC
[H]C(=O)CCCCCCC([H])=C([H])C
[H]C(=O)CCCCCC\C=C/C
O=CCC/C=C\CC
O=CC\C=C\CCC
O=CCC/C=C/CC
O=CCCC/C=C/C
O=CCCCCC=C
O=CCCC/C=C/CC
O=CCC\C=C\CCC
O=CC\C=C\CCCC
O=C\C(=C\CCCCC)\C
O=C\C(=C\CCCC)\CC
O=CCC/C=C\CCCC
O=CC\C=C\CCCCC
O=CCCCC/C=C/CC
O=CCCCC/C=C/C=O
O=CCC/C=C/CCC=O
[H]C(=O)C([H])=C([H])CCC
O=C(CCCCC/C=C\CCCCCC)CC=O
O=CCCCCCCCCCC#CCCCC
O=CCC/C=C\CCCCCCCC
CCC=CCC=O
O=C/C(=C/CCCCCCCCCCCCCCCC)/CCCCCCCCCCCCC
O=CC(CCC=C(C)C)C
O=CCCCCC/C=C\CC
O=C/C=C\CCCCCCC
[H]C(=O)C([H])=C([H])CCCCCCCCCCCCC
CC\C=C/CC=O
C(\CCC)=C/C=O
[H]C(=CC=O)C(O)CCCCC
[H]C(=O)\C=C\[C@H](O)CCCCC
[H]C(=O)\C=C\[C@@H](O)CCCCC
[H]C(=O)\C=C\C(O)CCCCC
[H]C(=O)C([H])=C([H])CC
[H]C(=O)C([H])=C([H])CCCC
[H]C(=O)C([H])=C([H])CCCCC
[H]C(=O)C([H])=C([H])CCCCCC
C(CCCCCC)C(=CC=O)[H]
[H]C(=O)\C=C\CCCCC
[H]C(=O)\C=C\CCCCCCCCCC(C)C
CC\C(C)=C(/C)C(C)C=O
[H]C(=O)C(CC)=C([H])CCC
CCCCC/C=C\CCC=O
methyl-branched fatty acid (CHEBI:62499)
Definition: Any branched-chain fatty acid containing methyl branches only.
Example SMILES structures:
CCCC(=CCC)C(=O)O
C(CCCCCC(CCC)C)CCCCC(O)=O
C(CCCCCCC(CC)C)CCCCC(O)=O
OC(CCCCCCCCCCCCCCCC(C)C)=O
C(C(=CC(=O)[O-])C)CC=C(C)C
OC(=O)CC=C(C)C
OC(=O)C(CCCC(C)C)C
C([C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C)(=O)O
OC(C(CCCCCCCCCCCCCCCC)C)=O
OC(=O)CC(C)=C(C(O)=O)[H]
[O-]C(=O)CCC([N+](C)(C)C)C
C(O)(=O)CCCCCCCCC(CCC(C)C)C
CC(C)C(O)=O
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O
OC(=O)C/C(/C)=C\C
OC(=O)CC(C(C)(C)C)=C
OC(=O)C/C=C(\C)/C(O)=O
CCC(C)CC(O)=O
CCCC(C)C(O)=O
OC(=O)\C(=C\CC)\C
OC(=O)\C=C\C(C)C
OC(=O)C(C)/C=C/C
OC(=O)C(=CC(C)C)C
OC(=O)CC(CC(O)=O)C(C)=C
OC(=O)CC(C)=C
OC(=O)\C=C\C(C)(C)C
OC(=O)C(CC=C)(C)C
OC(=O)/C=C\C(C)(C)C
OC(=O)\C(\C(C)C)=C\C
OC(=O)C(CCC)(CC)C
OC(=O)CC(CC)(C)C
OC(=O)C(CCC)(C)C
OC(=O)C(CCC)CC
OC(=O)CC(C(C)C)C
OC(=O)CCC(C)(C)C
OC(=O)C(CC)(CC)C
OC(=O)CCC(C)=C
OC(=O)C(=C(C)C)C
OC(=O)/C=C(\CC)/C
OC(=O)CC(C)C=C
OC(=O)C(C(NC(OC)=O)(C)C)(C)C
O=C1NC(=O)CC(CCCC(=O)/C(=C/C(=C/C(C(O)C(OC)/C=C/CC/C=C/C(O)=O)C)/C)/C)C1
OC(=O)CCC/C=C\CC/C=C\C/C=C\CCC(CC)C
CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC(O)=O
OC(=O)C(CCC)/C=C/C
O=C(O)/C=C(\CC(=O)O)/C
O=C(O)C(=C)[C@@H](C(=O)O)CC
O=C(O)/C=C(/CCOC(=O)C)\C
O=C(O)C(=C(C)C)CCC(=O)OC
O=C(O)[C@H](C(=C)C)CCC(=O)OC
O=C(NC(C(CC)C)COC(=O)C)C(CC(=O)O)C
CC(C)CC(O)=O
[H]\C(C)=C(/C)C(O)=O
[H]C(C)=C(C)C(O)=O
CC(C)=CCCC(C)=CCCC(C)=CC(O)=O
CCC(C)C(O)=O
CC(C)CCCCCC(O)=O
CC(C)=CC(O)=O
CC(C)(C)CC(O)=O
CCC(C)(C)C(O)=O
CC(C)C(C)C(O)=O
CC(C)[C@@H](C)C(O)=O
CC(C)[C@H](C)C(O)=O
CC[C@H](C)C(O)=O
CC(C)CCCCCCCCCCCC(O)=O
CC(C)(C)C(O)=O
CC[C@@H](C)C(O)=O
CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O
[H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C
CC(C)CCCC(C)CCCC(C)CCC(O)=O
CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(O)=O
CC(C)=CCC\C(C)=C\C(O)=O
CCCCCCCCC(C)CCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCC(O)=O
CC(C)CCC(O)=O
CC(C)CCCCCCCCCC(O)=O
CCCC(CC=C)C(O)=O
CCC\C(=C/CC)C(O)=O
CCCC(\C=C/C)C(O)=O
CCC\C(=C/C=C)C(O)=O
CC(C)=CCC\C(C)=C\CC\C(C)=C\C(O)=O
CCC(C)CCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CC(CO)CCCC(C)CCCC(C)CCCC(C)CC(O)=O
CC(CO)CCCCCCCCCCCCCC(O)=O
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C(O)=O
CCCCCCCCCCCCCCC(C)C(O)=O
CCCCCCC(C)CCCCCCCCCCC(O)=O
CCCCCCCCC(C)CC(O)=O
CCCCCCCCCCCCCCC[C@H](C)C(O)=O
CC(CCCCCCC/C=C/C(=O)O)C
[H]\C(C)=C(\C)C(O)=O
leukotriene anion (CHEBI:62942)
Definition: A eicosanoid anion that is the conjugate base of a leukotriene.
Example SMILES structures:
C(\C\C=C/C=C/C=C/[C@H]1[C@H](CCCCC)O1)=C\CCCC([O-])=O
C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)(O)O
C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCCO
C(/C=C\CCCCC=O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]
C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)(O)O
C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC=O
C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O
C(/C=C\CCCCC(=O)[O-])/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]
C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@@H](O)CCCC(=O)[O-]
C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)[O-]
C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])CCCCCCC
C(/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)NCC(=O)[O-])CCCCCCC
C([C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C([O-])=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)[O-]
C(C(/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC
C([C@@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC
C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)C([O-])=O)=O
C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCC(C)O
C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCC(CC)O
C(/C=C/C=C\C/C=C\CCCCC)=C\[C@@H]([C@H](CCCC([O-])=O)O)O
C(/C=C\C=C\C=C\[C@H]1[C@@H](CCCC(=O)[O-])O1)/C=C\CCCCC
CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C(=O)NCC([O-])=O)[C@@H](O)CCCC([O-])=O
C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC=O
C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC([O-])=O
C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC
C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCCO
1,3-thiazolium cation (CHEBI:63048)
Definition: An organic cation resulting from protonation or quaternisation at the 3-position of any 1,3-thiazole.
Example SMILES structures:
C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)[NH3+].[Cl-].[Cl-].O.O
Cc1ncc(C[n+]2c(C)c(CCOP(O)(=O)OP(O)(O)=O)sc2C(O)CCC(O)=O)c(N)n1
Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1
[Cl-].CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
CC1=C(CC(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N
[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1
CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N
[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C
CCC(C)C(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
CC(C)CC(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
Cc1ncc(C[n+]2c(C)c(CCP(O)(=O)OP(O)(O)=O)sc2C(O)CCCC(O)=O)c(N)n1
[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1
Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1
CC1=C(CCOP(O)(=O)OP(O)([O-])=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
CC(C)C(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
C([N+]=1C(=C(SC1)CCO)C)C=2C(=NC(C)=NC2)N.[Cl-].Cl
Cc1ncc(C[n+]2csc(CCO)c2C)c([NH3+])n1
Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1
Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1
Cc1ncc(C[n+]2csc(CCOP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c2C)c(N)n1
Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(O)n1
Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1O
CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
CC1=C(CCOP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1
CC(O)c1sc(CCOP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N
ketose derivative (CHEBI:63402)
Definition: A monosaccharide derivative that is formally obtained from a ketose.
Example SMILES structures:
O[C@H]([C@H](O)[C@H](O)COP(O)(=O)O)[C@@H](O)[C@H](O)C(=O)CO
O[C@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)C(=O)COP(O)(=O)O
O[C@@H]([C@H](O)C(=O)COP(O)(=O)O)COP(O)(=O)O
OCC(=O)COP(O)(O)=O
OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O
CC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O
OCC(=O)[C@H](O)[C@@H](O)COP(O)(O)=O
O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)COP(O)(O)=O
P(OCC(=O)COC(=O)CCCCC)(O)(O)=O
P(OCC(=O)COC(=O)CCCCCCC)(O)(O)=O
P(OCC(=O)COC(=O)CCCCCCCCC)(O)(O)=O
OCC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
OCC(=O)[C@@H](O)[C@@H](O)COP(O)(O)=O
CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O
OCC(O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O
OC[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O
O[C@H](COP(O)(O)=O)[C@@H](O)C(=O)CNc1ccccc1C(O)=O
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O
C(=O)(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)O
COCC(=O)CO
C(O)C(COCC)=O
CCCOCC(=O)CO
OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O
OC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O
O[C@@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O
CCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O
CCCCC\C=C/C\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP(O)(O)=O