MonarchInit/C3PO huggingface dataset:
16beta-hydroxy steroid (CHEBI:17354)
Definition: A 16-hydroxy steroid in which the hydroxy group at position 16 has a beta-configuration.
Example SMILES structures:
O1C23C4(C(CC1(O)CC4)CC=C2C56OCCN(CC5(CC3O)C(=CC6)C(O)C)C)C
O1[C@@]23[C@@]4([C@@](CC1(O)CC4)(CC=C2[C@]56OCCN(C[C@@]5(C[C@H]3O)C(=CC6)[C@@H](O)C)C)[H])C
O[C@]12[C@]3([C@@]([C@]([C@@H](O)[C@@H]3O)([C@@H](CCC[C@@H](CO)C)C)[H])(CC[C@@]1([C@@]4([C@@]([C@@H](O)[C@H]2O)([C@@H](O)[C@@H](O)CC4)[H])C)[H])C)[H]
O1[C@]2([C@H]([C@](O)(C(=O)N[C@@H]2C)C1=O)/C=C/C(O)CCCCCCC)[H]
[H][C@]1([C@H](C)[C@@H](O)CCC(C)C)[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
[H][C@@]12C[C@H](O)[C@]([H])([C@H](C)C(=O)CCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C
O[C@]12[C@]3([C@@]([C@]([C@@H](O)[C@@H]3O)([C@@H](CCC[C@@H](CO)C)C)[H])(CC[C@@]1([C@@]4([C@@]([C@@H](O)C2)(C[C@@H](O)CC4)[H])C)[H])C)[H]
[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](O)CC[C@]12C
O=C(OC(/C=C\1/C=C(C)C=2C13OC3CCN2)C(OC(=O)C)C)C(C)C
O1C2/3C(=NCCC12)C=C\C3=C/C
O1[C@H]2C(=NCC[C@@H]12)C(O)(C/C=C/C=C/C(=C/C=C/CC)/C)C
O1[C@]2/3C(=NCC[C@H]12)C=C\C3=C/C
O=C(OC(/C=C\1/C=C(C)C=2C13OC3CCN2)C(OC(=O)C)C)C(CC)C
[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]2(O)C[C@H](O)C2C[C@@H](O)CC[C@]12C
[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@@H](O)[C@@H](O)[C@@]21O
[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3[C@H](O)[C@@H](O)[C@@]21O
[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)[C@H](O)C3[C@H](O)[C@@H](O)[C@@]21O
[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21
[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@H](O)C2)C=O
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O
[H][C@]1(O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O)O[C@H]1CC[C@@]2(C)C(C1)=C[C@H](O)[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])C[C@H](O)[C@]2([H])[C@H](C)CCC(=C)C(C)C
[H][C@@]12CCC3C[C@H](OS(O)(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS(O)(=O)=O
C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
COc1ccc2[C@H]3CC[C@]4(C)C[C@@H](O)C[C@H]4[C@@H]3CCc2c1
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](O)[C@@H]2O
C1=C2C(CC[C@]3([C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]32[H])C)O)O)[H])[H])=CC(=C1)O
C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2(C(=O)[C@H]1O)C)[H])[H])[H]
CN1[C@H]2CC3CC1C(C2O3)O
2-monoglyceride (CHEBI:17389)
Definition: A monoglyceride in which the acyl substituent is located at position 2.
Example SMILES structures:
OCC(OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)CO
OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO
C(CCC)C/C=C\CC1C(C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1
C(CCC)CC1C(C/C=C\C/C=C\C/C=C\CCCC(OC(CO)CO)=O)O1
C(\C[C@H]1[C@H](CC([C@@H]1/C=C/[C@H](CCCCC)O)=O)O)=C\CCCC(=O)OC(CO)CO
C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC(OC(CO)CO)=O)=O)O)=C/[C@H](CCCCC)O
OCC(CO)OC(CCC/C=C/1\O[C@]2(C[C@H]([C@@H]([C@]2(C1)[H])/C=C/[C@H](CCCCC)O)O)[H])=O
[C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC(=O)OC(CO)CO
O=C(CCC/C=C\C/C=C\C\C=C/C=C/[C@H](CCCCC)OO)OC(CO)CO
C([C@@](CO)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
O=C(CCC/C=C\C\C=C/C=C/C(C/C=C\CCCCC)OO)OC(CO)CO
O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
O(C(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)C(CO)CO
O(C(=O)CCCCCCC/C=C\CCCC)C(CO)CO
O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)C(CO)CO
O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)C(CO)CO
O(C(=O)CCCCCCCCCCCCCC)C(CO)CO
O(C(=O)CCCCCCCCC/C=C\CCCCCC)C(CO)CO
O(C(CO)CO)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
O(C(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC)C(CO)CO
O(C(=O)CCCCCCCCCCCCCCCCCCCCCCC)C(CO)CO
O(C(=O)CCCCCCCC=CCC=CCCCCC)C(CO)CO
O(C(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(CO)CO
O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C(CO)CO
O(C(=O)CCCCCCCC=CCCCCCCCCC)C(CO)CO
O(C(CO)CO)C(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
[H]C(CO)(CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO
CCCCCCCCCC(=O)OC(CO)CO
CCCCCCCCCCCC(=O)OC(CO)CO
CCCCCCCCCCCCCC(=O)OC(CO)CO
CCCCCCCCCCCCCCCC(=O)OC(CO)CO
CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CO)CO
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC(CO)CO
CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO
CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO
CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(=O)OC(CO)CO)C=CC1=O
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO
CCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO
[C@H]1(O)[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](CO)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O
D-aldohexose (CHEBI:17608)
Definition: Any D-aldose having a chain of six carbon atoms in the molecule.
Example SMILES structures:
[13C]([13C@@H]([13C@H]([13C@@H]([13C@@H]([13CH2]O)O)O)O)O)(=O)[H]
O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)CO
C1([C@@H]([C@H]([C@@](O1)([C@@H](CO)O)[H])O)O)O
O1[C@@]([C@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[H]
O1[C@@H]([C@H](O)[C@@H](O)C1O)[C@H](O)CO
O1[C@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO
O1[C@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@H](O)C1O)[C@H](O)CO
O1[C@@H]([C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CO
O1[C@H]([C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
O1[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1O)CO
O1[C@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C1O)CO
O1[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@@H](O)C1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@H](O)C1O)[C@H](O)CO
O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
O1[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)CO
C1([C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O
[C@H]1(O)C(O)O[C@H](C=O)[C@H]([C@@H]1O)O
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O
OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O
[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
[H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O
OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O
OC[C@H]1OC(O)[C@H](OP(O)(=O)O[C@H]2[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
O1[C@@H]([C@@H](O)[C@H](O)[13C@@H](O)[13C@H]1O)CO
sphingomyelin d18:1 (CHEBI:17636)
Definition: Any sphingomyelin having sphingosine as the sphingoid component.
Example SMILES structures:
C(CCCCCCCCCCCCCCCCCCCCCCCC)(N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(OCC[N+](C)(C)C)(=O)[O-])=O
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC
[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC
[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC
C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCC
C(=C\C/C=C\CCCCC)\CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O
C(C/C=C\CCCCCCCC)CCCCCCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O
C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCCCC
C(CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)CCC/C=C\CCCCCCCC
C(\CCCCCC(CC(=O)N[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])[C@@H](\C=C\CCCCCCCCCCCCC)O)O)=C\CCCC
C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C\CCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C
fatty acyl-L-carnitine (CHEBI:176910)
Definition: Any O-acylcarnitine in which the carnitine component has L-configuration and the acyl group is a fatty acid.
Example SMILES structures:
O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
O([C@@H](C[N+](C([2H])([2H])[2H])(C)C)CC([O-])=O)C(=O)CC
O[C@@](C([N+](CC(=O)CCC)(C)C)([2H])[2H])(CC([O-])=O)[2H]
C([C@@H](CC([O-])=O)OC(CCCC)=O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
[C@H](OC(CCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
[C@H](OC(CCCCCCCCCCCCC)=O)(C[N+](C([2H])([2H])[2H])(C)C)CC(=O)[O-]
CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(CCCCCCCCC)=O
CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCC\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O
CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCC\C=C/CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(C)CCCC(C)CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCCCCCCC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
[C@H](OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]
CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(=O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CC(C)CCCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCC(O)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCC\C=C/CCCCCC(O)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)C=C
C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
CCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C
C([C@@H](CC([O-])=O)OC(CC(CC)O)=O)[N+](C)(C)C
2'-deoxyribonucleoside 5'-monophosphate (CHEBI:18241)
Definition: A 2'-deoxyribonucleoside monophosphate compound with the phosphate group in the 5'-position.
Example SMILES structures:
N1=C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O
NC1=NC=NC2=C1N=NN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3
[C@@H]1(N2C(NC(=O)C(=C2)C(=O)O)=O)O[C@H](COP(O)(=O)O)[C@H](C1)O
C1=C(CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(NC(N1[C@@H]3O[C@H](COP(=O)(O)O)[C@H](C3)O)=O)=O
C12C(C3C1N(C(N=C3N)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N
C12C(C3(C1N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)C(=NC(N2[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O)=O)N
C12N(C(NC(C1(C)C3(C2N(C(NC3=O)=O)[C@@H]4O[C@@H]([C@H](C4)O)COP(=O)(O)O)C)=O)=O)[C@@H]5O[C@@H]([C@H](C5)O)COP(=O)(O)O
C1(C(C(=NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)N)O)O
C1C(C)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O
C1(=C(O)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O)O
O(P(O)(=O)O)C[C@H]1O[C@@H](N2C=C(CCCC(CO)O)C(NC2=O)=O)C[C@@H]1O
Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1
Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N
Nc1nc(=O)n(cc1CO)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
N1(C2=C(C(N)=NC(=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H](C3)O
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O
Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
C1(=O)NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3
[C@@H]1(N2C=C(C(=N)C=C2)C(O)=O)O[C@H](COP(O)(O)=O)[C@H]([C@H]1O)O
Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c2n1
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1
Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cccnc1=O
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)([O-])=O)O2)c(=O)[nH]c1=O
Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1
Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1
Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(O)nc12
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)Oc3ccc(cc3)[N+]([O-])=O)O2)c(=O)[nH]c1=O
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)[n+]1cccnc1
alkane (CHEBI:18310)
Definition: An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
Example SMILES structures:
CC(CC(CC(CC(C)(C)C)C)(C)C)(C)C
C(CC)(CCC)(C)C
C(C(CCC)C)(CCCC(C)C)C
CCCCCCCCCC(C)CCC
CC(C)CCCCC(C)CCCC(C)C
CCCCCCCCCCCC(C)CCCC(C)C
CCCCCCCCCCCCCCCCCCC(C)C
C(CCCCCCCC(=O)O)CCCCCCCCC(=O)O
C(CCCC(CC)C)(CCCC)C
CCC(CCCC(C)C)C(C)C
CCCCC(C)CCC(C)CCC
C(CC(C)C)(CCC)C
C(CC(C)C)(C(C)C)C
C(C(C)C)(C)C
C(CC(C)C)(CC)C
C(CCC)(CC)C
CC(C(CC)(C)C)C
CCCCCC(CC)(C)C
CC(C)C(C)CCC(C)C(C)C
[C@@H](CCC(C)C)(CCCC(C)C)C
CC(C)CCCCCCC(C)C
CCCCC(C)CC(C)CC(C)C
[C@@H](CCCCC)(CCC)C
CCC(C)C(C)C
CCCCCCCCCCCCCCCCC
[H]C([H])([H])[H]
C(CCCCCCCCCCCC(CCCCCCCCC)C)(CCCCCCCCCC)C
C(CCCCCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCC)C
C(CCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C
CC(C)C(C)C(C)C
CCC(CC)CC
CCCCCCCC(C)(CC)CC
CC[C@@H](C)C(C)C
CC[C@H](C)C(C)C
C(C(C)C)(CCC)C
CCCCCCCC
C(CCCC(CC)C)(CCC)C
C(C(CCCC)C)(CCCC)C
C(CCCCCCCCC)CCCCC(C)C
C(CCCC(C)C)(CCC)C
C(CC(CC)C)(CC(C)C)C
C(CCCC(C)C)(CC)CC
C(CCCCC(C)C)CCCCCCCC
C(CCCCCCCCCC)(CCC)C
C(CCCCCCCCCCCCCCCCCCCCCCCCC)(CCC)C
C(CCCCCCCCCC)(CCCCCCCC)C
C(C(CC)C)CCCCCCCCCC
C(CCCCCCCCCCC)(CCCCC)C
C(CCCCCCCCCCCCC)CCCCCCCCC(C)C
C(CCCCCCCC(C)C)CCCCCCCCCCC
C(C(C(C)C)C)(CCCCCCCCCCCCCCCCCCCCCCCCCC)C
C(CC(CC)C)(C)(C)C
C(CCCCCCCCCCCC)(CCCCCCCCCCC)C
C(CCCCCCC)(CC)C
C(CCCC(CCCCCCCCCCCC)C)(CCCCCCCCCCCCCCCCCCCCCCCCCC)C
C(CCCCCCCCCCCCC)(CCC)C
C(CCCCCCCCCCC)C(CC)C
C(CC(CC)CC)(CC(CC)CC)CCCCCCCCCCCCC
C(CCC(C)C)(C)(C)C
C(CCCC)(CCCC)C
C(CCCCC)(CCCC)C
C(C(CC)C)C(CC)C
C(CCC(C)C)(CCCC)C
C(CC(CC)C)C(CC)C
C(C(CCC)C)(CCCC)C
C(CCC(C)C)CCCCCC
C(CC(CCCC)C)(CCCC)C
C(CC(C)C)(CCCCCC)C
C(C(CC)C)CCCCCCCCC
C(CCCC)(CCCC)(CCCC)CCCC
C(CCCC(C)C)(CCCC)C
C(CCC(CC)C)(CCCC)C
C(CCCCCCCC)(CC(C)C)C
C(C(CC)C)CCCCCC(C)C
C(CCCCCC(C)C)(CCC)C
C(CCCC)(CCCC)(CCC)C
C(CCCCCCCC)(CCC)C
CCCCC(C)C
CCCCCCCCCCCC
CCCCCCCCCCCCCCC
CCCCCC
CC(C)(C)C
CCC(C)C
CC(C)C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CCC
CCCCCCCCC
CCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CCC(C)CCCC(C)CCCC(C)C
CCCC
CCCCC
CCCCCCCCCCCCCC
CCCCCCCCCC
CC
CCCCCCC
CCCCCCCCCCCCCCCCCCCC
C(CCCCCCCCCC)CCCCC
CCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCC
CC(C)CCCC(C)CCCC(C)CCCC(C)C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CC(C)CC(C)(C)C
CCCC(C)CCC
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
CCCCCCC(C)CCC(C)C
CC(CC(C)(C)C)CC(C)(C)C
CCCCCC(C)CCCC(C)CC(C)CC(C)C
CCC(C)CCC(C)CC(C)C(C)C
CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
CCC(C)CCCCC(C)CCCC(C)CCCC(C)C
CCCC(C)CC(C)CC
CCCC(C)CCCCC(C)CC
CCCCCCC(C)CC(C)CCC
CCCCCCCC(C)CCC
CCCCCCCCCCCC(C)C
CCC(C)CCC(C)CCCCC(C)C
CCCCCC(C)CC(C)CCC
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C(CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC
CCC(C)CC
CCCC(C)C
CCC(C)CC(C)(C)CC
C(CCCCCCCC(C)CCC)CCC
CCCCCCCCCCCCCCCC(C)CC
CCC(C)CC(C)CCCC(C)C
CCCCCCC(C)CCC
CCCCCC(C)C
CCCCC(C)CC
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
nucleoside 3',5'-cyclic phosphate (CHEBI:18375)
Definition: A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-3 and C-5 of the ribose ring are engaged in formation of a cyclic mono-, di-, tri- or tetra-phosphate.
Example SMILES structures:
C1[C@H]2[C@@H]([C@@H]([C@H](O2)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O
CCCC(=O)NC1=NC=NC2=C1N=CN2[C@@H]3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC
N1=CN=C2C(NN=C2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)=C1N
N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)[N+]([O-])=O)C1=O)N
N1=CN=C2C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)N5CCCCC5)=C1N
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1
Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
P1(O[C@]2([C@](O[C@H](N3C4=NC=NC(N)=C4N=C3)[C@H]2O)(CO1)[H])[H])(O)=O
P1(OC2C(OC(N3C=4N=C(NC(=O)C4N=C3)N)C2O)CO1)(O)=O
O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12
Nc1ncnc2n(cnc12)[C@H]1C[C@@H]2OP(O)(=O)OC[C@H]2O1
C=1(C2=C(N=CN1)N(C=N2)[C@H]3[C@H](OC(CCC)=O)[C@H]4[C@@H](COP(O4)(=O)[O-])O3)NC(=O)CCC.[Na+]
[C@H]12O[C@H]([C@@H]([C@@H]1OP(OC2)(=O)O)OC(=O)CCC)N3C=NC=4C(=NC=NC34)NC(=O)CCC
Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc2c(=O)[nH]1
Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Br)nc12
O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
Cc1cn([C@H]2C[C@@H]3OP(O)(=O)OC[C@H]3O2)c(=O)[nH]c1=O
Nc1[n+]([O-])cnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
CN(C)c1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1
NCCCCCCNc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1
CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Nc1ncnc2n(ccc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Nc1ncnc2n(nnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Nc1ncnc2n(ncc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Cl)cc12
Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12
N1=CN=C2C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)O)NCCCCCCN)=C1N
NCCCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
O[C@H]1[C@@H](O[C@@H]2COP(O)(=O)O[C@@H]12)n1cnc2cncnc12
CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Nc1ncc2ncn([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c2n1
Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Nc1nc2n(ccc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
Nc1nc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc2c(=O)[nH]1
NCCCCCCSc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O
CCCC(=O)NC1=NC=NC2=C1N=CN2C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC
CCCC(=O)NC1=NC(=O)C2=C(N1)N(C=N2)C3[C@H]([C@@H]4[C@@H](O3)COP(=O)(O4)O)OC(=O)CCC
CCCC(=O)NC1=NC=NC2=C1N=CN2C3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC
C1C2C(C(C(O2)N3C4=C(C(=NC=N4)N)N=C3Br)O)OP(=O)(O1)O
CO[C@@H]1[C@@H](O[C@H]2C1OP(=O)(OC2)O)N3C4=C(C(=NC=N4)N)N=C3SC5=CC=C(C=C5)Cl
C1C2C(C(C(O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O
N-acyl-beta-D-galactosylsphingosine (CHEBI:18390)
Definition: An N-acyl-D-galactosylsphingosine in which the anomeric configuration of the galactosyl residue is beta; sphingosine substituted at the O-1 position by a beta-D-galactosyl group and at the N-2 position by an acyl group.
Example SMILES structures:
C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(O)(=O)=O)O
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@H]1O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(CO[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)CO)NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCC
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
[C@@H]1([C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)O
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC
dicarboxylic fatty acid (CHEBI:189840)
Definition: Any fatty acid containing two carboxy groups.
Example SMILES structures:
OC(=O)C\C=C\C=C(/O)C(O)=O
OC(/C=C\C(\N)=C/C(C(O)=O)=O)=O
[C@H](C(=O)O)(CCC[C@H](C(=O)O)N)N
CC(C)[C@H](C(O)=O)C(=O)C(O)=O
C[C@H](C(O)=O)[C@@](C)(O)C(O)=O
CC[C@@](O)(CC(O)=O)C(O)=O
CC(O)(CC(O)=O)C(O)=O
C[C@@](O)(CC(O)=O)C(O)=O
CC(C)([C@@H](O)C(O)=O)C(O)=O
N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O
CC(=O)N\C=C(\CC(O)=O)C(O)=O
OC(C(O)=O)C(=O)CCC(O)=O
N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O
OC(=O)\C=C/C=C\C(O)=O
OC(C(O)=O)C(O)=O
C\C(=C/C(O)=O)C(O)=O
[H]C(=CC=C(N)C(O)=O)C(O)=O
OC(CCCC(O)=O)C(O)=O
OC(CCC(O)=O)C(O)=O
OC(=O)CCC(=C)C(O)=O
CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O
OC(=O)\C=C/C(O)=C\C(O)=O
C\C(=C\C(O)=O)C(O)=O
OC(=O)CCCC(O)=O
N\C(=C/C=C/C(O)=O)C(O)=O
N\C(=C\C=C/C(O)=O)C(O)=O
NC(CCCC(N)C(O)=O)C(O)=O
CC(C(O)C(O)=O)C(O)=O
OC(=O)\C=C\C=C\C(O)=O
C[C@@H]([C@@H](O)C(O)=O)C(O)=O
OC(=O)\C=C\C=C/C(O)=O
C[C@H]([C@@H](O)C(O)=O)C(O)=O
OC(=O)\C=C(/O)C(O)=O
C[C@@H]([C@H](O)C(O)=O)C(O)=O
C[C@](O)(CC(O)=O)C(O)=O
OC(=O)CCCCCC(O)=O
OC(=O)CCCCC(O)=O
C(C(CC(O)=O)=C)(O)=O
CCCC(C(O)C(O)=O)C(O)=O
OC(=O)CC(=O)CC(=O)\C=C\C(O)=O
O[C@H](CCC(O)=O)C(O)=O
O[C@@H](CCC(O)=O)C(O)=O
CC(C)C(C(O)C(O)=O)C(O)=O
N[C@@H](CCCC(O)=O)C(O)=O
NC(CCCC(O)=O)C(O)=O
N[C@H](CCCC(O)=O)C(O)=O
OC(=O)CCC(=O)CC(O)=O
[H]C(=CC=C([H])C(O)=O)C(O)=O
OC(=O)CCCCCCCCC(O)=O
CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O
OC(=O)CCCCCCCCCCC(O)=O
OC(=O)CCCCCCCC(O)=O
[H]C(=O)C(CCC(O)=O)C(O)=O
OC[C@H](CCC(O)=O)C(O)=O
OCC(CCC(O)=O)C(O)=O
OC[C@@H](CCC(O)=O)C(O)=O
C[C@H]([C@H](O)C(O)=O)C(O)=O
CC(C(O)=O)C(=O)C(O)=O
C[C@@H](C(O)=O)C(=O)C(O)=O
OC(=O)\C=C\C=C(/O)C(O)=O
O[C@H](CCCC(O)=O)C(O)=O
OC(=O)\C=C/C=C(/O)C(O)=O
CC(CCC(O)=O)CC(O)=O
CC(CCC(O)=O)C(O)=O
C[C@H](C(O)=O)C(=O)C(O)=O
OC(CCC(O)=O)CC(=O)C(O)=O
OC(=O)CCCCCCCCCCCCCCC(O)=O
CCC(C(O)=O)C(O)=O
OC(CCCCCCCCCCCCC(O)=O)=O
OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O
OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
OC(=O)C\C=C\CC(=O)C(O)=O
C(=C\C=C(\C(O)=O)/O)\CC(O)=O
C(=C\CC(C(O)=O)=O)\CC(O)=O
C(C[C@@H](CC(C(O)=O)=O)O)C(O)=O
OC(CCCCCCC(O)=O)CC(O)=O
OC(=O)CCCC/C=C/C(O)=O
OC(CC/C=C\CCC(O)=O)=O
C(CCCC/C=C\CCC(=O)O)(O)=O
OC(=O)CCCCCCC(O)=O
epoxy fatty acid anion (CHEBI:190711)
Definition: An epoxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of any epoxy fatty acid.
Example SMILES structures:
C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCC)C[C@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1
C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO
C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO
C(CCC([O-])=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO
C(CCC([O-])=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO
C1(CCCCCCCC(=O)[O-])C(CCCCCCCCO)O1
[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@H]12[C@H](C[C@H]([C@@H]1/C=C\CCCCCCCC([O-])=O)/C=C/C)O2
[C@H]12[C@H](C[C@H]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)/C=C/C)O2
[C@H]12[C@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O2
C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@H](C[C@]1([C@H](CC)O)[H])O2
C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@@H](C[C@]1([C@H](CC)O2)[H])O
C(CCCCCC/C=C/[C@@H](C[C@H]1[C@@H](CCCCC)O1)O)([O-])=O
C(CCCCCC/C=C/[C@@H](CC1C(C/C=C\CC)O1)O)(=O)[O-]
C(CCCCC1C(O1)C(C/C=C\CCCCC)O)CCCC([O-])=O
C(CCCC\C=C\C(CC1C(CCCCC)O1)O)CCCC([O-])=O
C(CCC([O-])=O)CCCCCC1C(C(C/C=C\C/C=C\CC)O)O1
C(CCC([O-])=O)CCCCC/C=C/C(CC1C(C/C=C\CC)O1)O
CCCCC[C@@H]1[C@H](O1)[C@H](/C=C\CCCCCCCC(=O)[O-])O
CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\CCCCCCCC(=O)[O-])O
CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC([O-])=O
C(=C/CCCCCCC(=O)[O-])\[C@@H](C[C@@H]1[C@H](CCCCC)O1)OO
CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O
CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O
CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O
CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O
epoxy monocarboxylic acid anion (CHEBI:190712)
Definition: Any monocarboxylic acid anion containing at least one epoxy group.
Example SMILES structures:
C(CCC)C[C@@H]1[C@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCC)C[C@H]1[C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC([O-])=O)O1
C(CCC)C/C=C\C/C=C\C/C=C\CC1C(CCCC([O-])=O)O1
C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@@H]1[C@H](CCCCC)O1)OO
C(CCC([O-])=O)/C=C\C/C=C\C=C\[C@H](C[C@H]1[C@@H](CCCCC)O1)OO
C(CCC([O-])=O)[C@@H](/C=C/C=C\C/C=C\C[C@@H]1[C@H](CCCCC)O1)OO
C(CCC([O-])=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO
C1(CCCCCCCC(=O)[O-])C(CCCCCCCCO)O1
[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@H]12[C@H](C[C@H]([C@@H]1/C=C\CCCCCCCC([O-])=O)/C=C/C)O2
[C@H]12[C@H](C[C@H]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)/C=C/C)O2
[C@H]12[C@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O2
C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@H](C[C@]1([C@H](CC)O)[H])O2
C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@@H](C[C@]1([C@H](CC)O2)[H])O
C(CCCCCC/C=C/[C@@H](C[C@H]1[C@@H](CCCCC)O1)O)([O-])=O
C(CCCCCC/C=C/[C@@H](CC1C(C/C=C\CC)O1)O)(=O)[O-]
C(CCCCC1C(O1)C(C/C=C\CCCCC)O)CCCC([O-])=O
C(CCCC\C=C\C(CC1C(CCCCC)O1)O)CCCC([O-])=O
C(CCC([O-])=O)CCCCCC1C(C(C/C=C\C/C=C\CC)O)O1
C(CCC([O-])=O)CCCCC/C=C/C(CC1C(C/C=C\CC)O1)O
CCCCC[C@@H]1[C@H](O1)[C@H](/C=C\CCCCCCCC(=O)[O-])O
CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\CCCCCCCC(=O)[O-])O
CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC([O-])=O
C(=C/CCCCCCC(=O)[O-])\[C@@H](C[C@@H]1[C@H](CCCCC)O1)OO
CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O
CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O
CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O
CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O
purine 2'-deoxyribonucleoside (CHEBI:19254)
Definition: A 2'-deoxyribonucleoside that has a purine moiety as the nucleobase (the R group in the illustration).
Example SMILES structures:
C1[C@H](C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O
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
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
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
C1=NC2=C(N1C3C(C(C(O3)CO)O)F)N=C(N=C2N)Cl
very long-chain fatty alcohol (CHEBI:197504)
Definition: A fatty alcohol which has a chain length between C23 and C27.
Example SMILES structures:
C(CCCCCCCCCCCCCCCCO)CCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCC(C)O
CCCCCCCCCCCCCCCCCCCCC(O)CC
CCCCCCCCCCCCCCCCCCCC(O)CCC
CCCCCCCCCCCCCCCCCCC(O)CCCC
CCCCCCCCCCCCCCCCCC(O)CCCCC
CCCCCCCCCCCCCCCCC(O)CCCCCC
CCCCCCCCCCCCCCCC(O)CCCCCCC
CCCCCCCCCCCCCCC(O)CCCCCCCC
CCCCCCCCCCCCCC(O)CCCCCCCCC
CCCCCCCCCCCCC(O)CCCCCCCCCC
CCCCCCCCCCCC(O)CCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCC(C)O
CCCCCCCCCCCCCCCCCCCCCC(O)CC
CCCCCCCCCCCCCCCCCCCCC(O)CCC
CCCCCCCCCCCCCCCCCCCC(O)CCCC
CCCCCCCCCCCCCCCCCCC(O)CCCCC
CCCCCCCCCCCCCCCCCC(O)CCCCCC
CCCCCCCCCCCCCCCCC(O)CCCCCCC
CCCCCCCCCCCCCCCC(O)CCCCCCCC
CCCCCCCCCCCCCCC(O)CCCCCCCCC
CCCCCCCCCCCCCC(O)CCCCCCCCCC
CCCCCCCCCCCCC(O)CCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCC(C)O
CCCCCCCCCCCCCCCCCCCCCCC(O)CC
CCCCCCCCCCCCCCCCCCCCCC(O)CCC
CCCCCCCCCCCCCCCCCCCCC(O)CCCC
CCCCCCCCCCCCCCCCCCCC(O)CCCCC
CCCCCCCCCCCCCCCCCCC(O)CCCCCC
CCCCCCCCCCCCCCCCCC(O)CCCCCCC
CCCCCCCCCCCCCCCCC(O)CCCCCCCC
CCCCCCCCCCCCCCCC(O)CCCCCCCCC
CCCCCCCCCCCCCCC(O)CCCCCCCCCC
CCCCCCCCCCCCCC(O)CCCCCCCCCCC
CCCCCCCCCCCCC(O)CCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCC(C)O
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC
CCCCCCCCCCCCCCCCCCCCCCC(O)CCC
CCCCCCCCCCCCCCCCCCCCCC(O)CCCC
CCCCCCCCCCCCCCCCCCCCC(O)CCCCC
CCCCCCCCCCCCCCCCCCCC(O)CCCCCC
CCCCCCCCCCCCCCCCCCC(O)CCCCCCC
CCCCCCCCCCCCCCCCCC(O)CCCCCCCC
CCCCCCCCCCCCCCCCC(O)CCCCCCCCC
CCCCCCCCCCCCCCCC(O)CCCCCCCCCC
CCCCCCCCCCCCCCC(O)CCCCCCCCCCC
CCCCCCCCCCCCCC(O)CCCCCCCCCCCC
CCCCCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCO
CCCCCCCCCCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCCCCCO
CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCCCO
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCO
medium-chain fatty alcohol (CHEBI:197506)
Definition: Any fatty alcohol with a chain length between C6 and C12.
Example SMILES structures:
OCCCCCCCCCC=C
C(=C(O)[H])(CCCCCCCCC)[H]
CCCCCC(/C=C/CO)O
OC(\C=C\CCCCCC)C
CCCCCCCCO
CCCCCCC(O)CC
CCCC(O)CCC
CCCCC(O)CC
CCCCCCCC(O)CC
CCCCCCCC(O)CCCC
CCCCCCCCC(C)O
CCCCCCC(O)CCC
CCCCCC(O)CCCC
CCCCCC(O)CCC
CCCCC(O)CCCC
CCCCCCCCC(O)CC
CCCCCCCC(O)CCC
CCCCCCC(O)CCCC
CCCCCC(O)CCCCC
CCCCCCCCCCC(C)O
CCCCCCCCCC(O)CC
CCCCCCCCC(O)CCC
CCCCCCC(O)CCCCC
CCCCC(O)CCC
CCCCCCCCCCCCO
C(CCCCCCC)CCO
CCCCCC(O)C=C
CCCCCCCCCO
CCCCCCC(C)O
CCCCCC[C@H](C)O
CCCCCC[C@@H](C)O
CCCCC[C@@H](O)C=C
C(CCCCCC)O
CCCCC[C@H](O)C=C
CCCCCCCCCC(C)O
CCCCCCCC(C)O
CCC(CCCCC)O
CCCCCCC(CO)CCCC
CC(C)CCCC(C)CCCC(C)CCO
CCC(C)(O)CCCC(C)C
CC(CCCCCCCCO)C
CCCCC[C@H](C)O
CCCCCCO
C(CCCCCCC)CCCO
CCCCC(C)O
CCCC(CC)O
CCCCCC(C)O
N-acetyl-L-amino acid (CHEBI:21545)
Definition: An L-amino acid having an N-acetyl substituent.
Example SMILES structures:
N([C@@H](CCP(=O)(C)O)C(O)=O)C(C)=O
OC(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C
OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C
C(CCNC(=O)C)[C@@H](C(O)=O)NC(=O)C
[S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O
C(O)([C@@H](NC(C)=O)CSC(C(O)=O)CC(=O)O)=O
CC(=O)N[C@@H](Cc1ccccc1)C(O)=O
CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
C(CCN)[C@@H](C(O)=O)NC(=O)C
CC(=O)N(O)CCCC[C@H](N)C(O)=O
CC(=O)N[C@@H](CCC(O)=O)C(O)=O
CC(=O)N[13C@@H]([13CH2][13C](O)=O)[13C](O)=O
CC(=O)NCCCC[C@H](N)C(O)=O
[C@@H](CC(C)C)(NC(=O)C)C(O)=O
CC(=O)N[C@@H](CC(O)=O)C(O)=O
CC(=O)N[C@@H](CCC(N)=O)C(O)=O
CC[C@H](C)[C@H](NC(C)=O)C(O)=O
CSCC[C@H](NC(C)=O)C(O)=O
CC(=O)N1CCC[C@H]1C(O)=O
O=C(O)[C@@H](NC(=O)C)C(C)C
OCC/C(=C\C(N(CCC[C@H](NC(C)=O)C(=O)[O-])O)=O)/C
CC(=O)N[C@@H](CS)C(O)=O
CC(=O)N[C@@H](CCCCN)C(O)=O
CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C[C@H](NC(C)=O)C(O)=O
CC(=O)NCCC[C@H](N)C(O)=O
C([C@H](CO)NC(C)=O)(=O)O
C[C@@H](O)[C@H](NC(C)=O)C(O)=O
CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O
[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
CC(=O)N[C@@H](CCN)C(O)=O
C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)O
OC(=O)[C@H](CCS(=N)(=O)C)NC(C)=O
N-acetyl-amino acid (CHEBI:21575)
Definition: An N-acyl-amino acid that has acetyl as the acyl group.
Example SMILES structures:
N([C@@H](CCP(=O)(C)O)C(O)=O)C(C)=O
OC(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C
OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C
C(CCNC(=O)C)[C@@H](C(O)=O)NC(=O)C
[S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O
S(CC(NC(C)=O)C(O)=O)(/C=C/C)=O
OC(=O)[C@H](NC(=O)C)CCC(=O)N
C(O)([C@@H](NC(C)=O)CSC(C(O)=O)CC(=O)O)=O
[C@H](CC(C)C)(NC(=O)C)C(O)=O
CC(=O)N[C@@H](Cc1ccccc1)C(O)=O
CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
C(CCN)[C@@H](C(O)=O)NC(=O)C
CC(=O)NCCC(O)=O
C(CC(C)C)(NC(=O)C)C(O)=O
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
CC(=O)N(O)CCCC[C@H](N)C(O)=O
CC(=O)N[C@@H](CCC(O)=O)C(O)=O
CC(=O)N[13C@@H]([13CH2][13C](O)=O)[13C](O)=O
CC(=O)NCCCC[C@H](N)C(O)=O
[C@@H](CC(C)C)(NC(=O)C)C(O)=O
CC(=O)N[C@@H](CC(O)=O)C(O)=O
CC(=O)N[C@@H](CCC(N)=O)C(O)=O
CC[C@H](C)[C@H](NC(C)=O)C(O)=O
CSCC[C@H](NC(C)=O)C(O)=O
CC(=O)N1CCC[C@H]1C(O)=O
C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)O
O=C(O)[C@@H](NC(=O)C)C(C)C
CC(=O)NC(Cc1ccccc1)C(O)=O
C1CN([C@@]1(C([O-])=O)[H])C(=O)C
OCC/C(=C\C(N(CCC[C@H](NC(C)=O)C(=O)[O-])O)=O)/C
CC(=O)N[C@H](Cc1ccccc1)C(O)=O
CC(=O)N[C@@H](CS)C(O)=O
CC(=O)N[C@@H](CCCCN)C(O)=O
CC(=O)NCC(O)=O
CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C[C@H](NC(C)=O)C(O)=O
CC(=O)NCCC[C@H](N)C(O)=O
C([C@H](CO)NC(C)=O)(=O)O
C[C@@H](O)[C@H](NC(C)=O)C(O)=O
CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O
CC(=O)NC(CCCNC(N)=O)C(O)=O
CC(=O)N[C@@H](C(O)=O)C(C)(C)S
[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O
CC(=O)NC(Cc1ccc(O)cc1)C(O)=O
CC(=O)NC(Cc1c[nH]c2ccccc12)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
CC(=O)NC(CCC(N)=O)C(O)=O
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
CC(=O)N[C@@H](CCN)C(O)=O
CSCC[C@@H](NC(C)=O)C(O)=O
C(=O)(C(CC=1NC=NC1)NC(=O)C)O
C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)O
OC(=O)[C@H](CCS(=N)(=O)C)NC(C)=O
acetyl-amino acid (CHEBI:22195)
Definition: Any amino acid derivative that is the N-acetyl or O-acetyl derivative of an amino acid.
Example SMILES structures:
N([C@@H](CCP(=O)(C)O)C(O)=O)C(C)=O
OC(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C
OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C
C(CCNC(=O)C)[C@@H](C(O)=O)NC(=O)C
[S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O
S(CC(NC(C)=O)C(O)=O)(/C=C/C)=O
OC(=O)[C@H](NC(=O)C)CCC(=O)N
C(O)([C@@H](NC(C)=O)CSC(C(O)=O)CC(=O)O)=O
[C@H](CC(C)C)(NC(=O)C)C(O)=O
CC(=O)N[C@@H](Cc1ccccc1)C(O)=O
CC(=O)OCC[C@H](N)C(O)=O
CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
C(CCN)[C@@H](C(O)=O)NC(=O)C
CC(=O)NCCC(O)=O
C(CC(C)C)(NC(=O)C)C(O)=O
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
CC(=O)N(O)CCCC[C@H](N)C(O)=O
CC(=O)N[C@@H](CCC(O)=O)C(O)=O
CC(=O)N[13C@@H]([13CH2][13C](O)=O)[13C](O)=O
CC(=O)NCCCC[C@H](N)C(O)=O
[C@@H](CC(C)C)(NC(=O)C)C(O)=O
CC(=O)OC[C@H](N)C(O)=O
CC(=O)N[C@@H](CC(O)=O)C(O)=O
CC(=O)N[C@@H](CCC(N)=O)C(O)=O
CC[C@H](C)[C@H](NC(C)=O)C(O)=O
CSCC[C@H](NC(C)=O)C(O)=O
CC(=O)N1CCC[C@H]1C(O)=O
C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)O
O=C(O)[C@@H](NC(=O)C)C(C)C
CC(=O)NC(Cc1ccccc1)C(O)=O
C1CN([C@@]1(C([O-])=O)[H])C(=O)C
OCC/C(=C\C(N(CCC[C@H](NC(C)=O)C(=O)[O-])O)=O)/C
CC(=O)N[C@H](Cc1ccccc1)C(O)=O
CC(=O)N[C@@H](CS)C(O)=O
CC(=O)N[C@@H](CCCCN)C(O)=O
CC(=O)NCC(O)=O
CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C[C@H](NC(C)=O)C(O)=O
CC(=O)NCCC[C@H](N)C(O)=O
C([C@H](CO)NC(C)=O)(=O)O
C[C@@H](O)[C@H](NC(C)=O)C(O)=O
CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O
CC(=O)NC(CCCNC(N)=O)C(O)=O
CC(=O)N[C@@H](C(O)=O)C(C)(C)S
[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O
CC(=O)NC(Cc1ccc(O)cc1)C(O)=O
CC(=O)NC(Cc1c[nH]c2ccccc12)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
CC(=O)NC(CCC(N)=O)C(O)=O
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
CC(=O)N[C@@H](CCN)C(O)=O
CSCC[C@@H](NC(C)=O)C(O)=O
C(=O)(C(CC=1NC=NC1)NC(=O)C)O
C(=O)([C@@H](NC(C)=O)CCS(C)(=O)=O)O
OC(=O)[C@H](CCS(=N)(=O)C)NC(C)=O
aldonic acid (CHEBI:22301)
Definition: Any carbohydrate acid formed by oxidising the aldehyde functional group of an aldose to a carboxylic acid functional group. Aldonic acids have the general formula HOCH2[CH(OH)]nC(=O)OH.
Example SMILES structures:
OC[C@@H](O)CC(=O)C(O)=O
OC(C(CC([C@H](C)O)=O)=O)=O
C([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
O[C@H]([C@@H](O)C(=O)CO)[C@H](O)C(O)=O
OC(CC(O)C(O)=O)C(O)CO
OC[C@H](O)[C@@H](O)C(O)=O
C(=O)(C[C@@H](O)[C@H](O)[C@H](O)CO)O
OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O
C(=O)(CC(=O)[C@H](O)[C@H](O)CO)O
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O
CC(=O)N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
C[C@H](O)[C@@H](O)CC(=O)C(O)=O
OC[C@@H](O)[C@H](O)CC(=O)C(O)=O
OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O
OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
OC[C@H](O)CC(=O)C(O)=O
N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O
C[C@H](O)[C@H](O)CC(=O)C(O)=O
C[C@@H](O)[C@H](O)CC(=O)C(O)=O
OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
OC[C@@H](O)[C@@H](O)[C@@H](O)C(O)=O
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O
OC[C@@H](O)C(O)=O
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
OCC(O)C(O)=O
OC[C@H](O)[C@H](O)[C@@H](O)C(O)=O
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
OC[C@@H](O)[C@@H](O)C(O)=O
O[C@@H](C[C@H](O)C(O)=O)[C@H](O)CO
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O
OC[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
OC[C@H](O)[C@H](O)C(O)=O
OC[C@@H](O)[C@H](O)C(O)=O
OCC(O)C(O)C(O)=O
OC[C@@H]([C@H]([C@H](C(O)=O)O)O)O
OC[C@H](O)C(O)=O
OC[C@H](O)[C@@H](O)CC(=O)C(O)=O
N[C@H]([C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C(O)=O
OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
OC[C@@H](O)[C@@H](O)C(=O)[C@@H](O)C(O)=O
OC[C@@H](O)[C@@H](O)CC(O)=O
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(O)=O
OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(O)=O
O[C@H]([C@@H](O)[C@@H](O)C(O)=O)[C@H](O)CO
O[C@@H]([C@@H](O)CO)[C@H](O)C(O)=O
aldoxime (CHEBI:22307)
Definition: Oximes of aldehydes RCH=NOH.
Example SMILES structures:
C1(C(=O)C(C2=C(O1)C=CC3=C2OC(=O)C=C3)C=NO)(C)C
C1=CC=C(C(=C1)COC2=CC=C(C=C2Cl)C=NO)F
CCN1C2=C(C=C(C=C2)C=NO)C3=CC=CC=C31
S(C1=CC=CC=C1C=NO)(C=2C=CC=CC2)(=O)=O
CN1C=C(C=C1C=NO)C(=O)C2=CC=CC(=C2)Cl
COC1=C(C=CC(=C1)C=NO)OCC2=CC=C(C=C2)[N+](=O)[O-]
C1CCCN(CC1)CCCCCC(=O)C=NO
C1=CC(=CC=C1OC2=C(C=C(C=C2)C=NO)[N+](=O)[O-])F
OC(C(O)C(O)\C=N\O)C(O)CO
C(C=NO)=NO
C([C@@H](/C(=N/O)/[H])C)C
C([C@@H](/C(=N\O)/[H])C)C
C(\CCCCCSC)=N/O
C(\CCCCSC)=N/O
C(\CCCCCCSC)=N/O
C(\CCCCCCCSC)=N/O
C(\CCCCCCCCSC)=N/O
N(=CC1=CC=C(O1)[N+]([O-])=O)O
[H]C(Cc1ccc(O)cc1)=NO
[H]\C(Cc1ccc(O)cc1)=N/O
[H]\C(Cc1ccc(O)cc1)=N\O
COC1=CC(=O)N(C1)C(=O)[C@H]1CSC(=N1)C(CO)NC(=O)C1=CSC(\C=N\O)=N1
O/N=C\C1=C(O)C(=NC=C1CO)C
[H]C(=NO)C(C)C
C1=CC=CC=2C(=CNC12)C/C=N/O
[H]\C(=N/O)C(=O)N[C@@H](C)CN1CCCC2=C(C1)C=CC=C2
ClC=1C=C(OCC(O)=O)C=CC1
C1=CC=CC=2C(=CNC12)CC=NO
[H]C(C)=NO
CSC(=NO)C(=O)N(C)C
C1=CC=CC=C1CC=NO
C1=CC=CC=C1C\C=N\O
C=1C=2NC=C(C2C=CC1)C/C=N\O
C(CCCCSC)=NO
C(CCCCCSC)=NO
[H]C(CCCCCCSC)=NO
C(CCCCCCCSC)=NO
C(CCCCCCCCSC)=NO
C(CCCSC)=NO
C(CCSC)=NO
[H]C(CSC)=NO
[H]\C(C)=N/O
[H]\C(C)=N\O
C1=CC=CC=C1C/C=N\O
C(C=NO)CC
[H]C(=NO)C(C)(C)SC
[H]C(=NO)C(C)CC
[H]\C(=N/O)C(C)CC
[H]\C(=N\O)C(C)CC
[H]\C(C(C)C)=N/O
[H]\C(C(C)C)=N\O
[H]C(CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)=NO
O\N=C\c1cc(O)cc(n1)-c1ccccn1
COc1cc(\C=N\O)nc(c1)-c1ccccc1
COc1cc(\C=N\O)nc(c1)-c1ccccn1
COc1cc(\C=N\O)nc(-c2ccccn2)c1OC
COc1cc(\C=N/O)nc(c1)-c1ccccn1
CC(=C)[C@H](O)COc1ccc(CC=NO)cc1
C[C@@H](\C=N\O)[C@H]1CC[C@H]2[C@@H]3CCC4=C\C(CC[C@]4(C)[C@H]3CC[C@]12C)=N\O
C=1C=CC=CC1CCC=NO
CC(C)C\C=N\O
CN1C=CCC=C1\C=N\O
N=1C=C(C=CC1)C=NO
alpha-hydroxynitrile (CHEBI:22455)
Definition: A hydroxynitrile in which the hydroxy group is located on the carbon alpha to the carbonitrile group.
Example SMILES structures:
OCC#N
CC(C)(O)C#N
OC(C#N)c1ccccc1
O[C@@H](C#N)c1ccccc1
C1(=CC=CC=C1)C[C@H](O)C#N
C1=CC=CC=C1CC[C@@H](C#N)O
C1=CC=CC=C1/C=C/[C@@H](C#N)O
C=1C(=C([C@@H](C#N)O)C=CC1)OC
C=1(C=C([C@@H](C#N)O)C=CC1)OC
C=1C=C([C@@H](C#N)O)C=CC1OC
C=1C=COC1[C@H](O)C#N
C=1C=CSC1[C@H](O)C#N
C=1(C=CSC1)[C@H](O)C#N
C([C@@](O)(C)C#N)CC
C([C@@](O)(C)C#N)CCC
C([C@@](O)(C)C#N)CCCC
C([C@@](O)(C)C#N)C(C)C
C([C@@](O)(C)C#N)(C)(C)C
C=1([C@@](O)(C)C#N)C=CC=CC1
CC[C@@H](C#N)O
C(C[C@@H](C#N)O)CC
CC([C@@H](C#N)O)C
CC([C@@H](C#N)O)(C)C
C=C[C@@H](C#N)O
C(=C/[C@@H](C#N)O)\C
C(=C/[C@@H](C#N)O)\CCC
C1([C@@H](C#N)O)CCCCC1
C1=C2OCOC2=CC(=C1)[C@H](O)C#N
C=1(C=COC1)[C@H](O)C#N
C(C[C@@H](C#N)O)C
C(C[C@@H](C#N)O)CCC
C(C[C@@H](C#N)O)CCCCCC
O[C@H](C#N)c1ccccc1
CC[C@@](C)(O)C#N
CCC(C)(O)C#N
aminodiol (CHEBI:22501)
Definition: An amino alcohol having two hydroxy functional groups.
Example SMILES structures:
CCN(CCO)CCO
OC[C@@]([C@@](CCCCCCCCCCCCCC)(O)[H])(N)[H]
OC(CNCC(O)C)C
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
CCCCCCCCCCCCN(CCO)CCO
[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO
NC(CO)(CO)C(O)=O
CCCCCCCCCC=CCCCC[C@@H](O)[C@@H](N)CO
CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](N)CO
CCCCCCCCCCCCC\C=C/[C@@H](O)[C@@H](N)CO
[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO
[H]C(CCCCCCCCCCCCC)=C([H])[C@H](O)[C@H](N)CO
CCCCCCCCCCCCC\C=C\[C@H](O)[C@H](N)CO
CCCCCCCCCCCCCCCC(O)C(N)CO
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
CCCCCCCCCCCCCCCCCC(O)C(N)CO
CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
CCCCCCCCCCC[C@@H](O)[C@@H](N)CO
CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)C1
CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C
CCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
CCC(C)CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO
CC(N)(CO)CO
amino-acid betaine (CHEBI:22860)
Definition: Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries methyl substituents and bears no hydrogen atoms.
Example SMILES structures:
C[N+](C)(C)C[C@@H](O)CC([O-])=O
[H]C(C[N+](C)(C)C)=CC([O-])=O
C([C@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O
C([C@@H](CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O
C([C@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O
C([C@@H](CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O
C(=O)([O-])[C@@H]1[N+](CCC1)(C)C
C=1NC(=NC1C[C@@H](C([O-])=O)[N+](C)(C)C)SO
C[N+]1(C)CCC(O)[C@H]1C([O-])=O
C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O
C[N+](C)(C)CCCC([O-])=O
C[N+](C)(C)C[C@H](O)CC([O-])=O
C[N+](C)(C)CC(O)CC([O-])=O
C[N+](C)(C)C\C=C\C([O-])=O
C[N+](C)(C)CC([O-])=O
C([C@@H](CC([O-])=O)O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+]CC([O-])=O
C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C
C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C(C)C
C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC(=CC2)O
C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC=CC2
C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC(C)C
C[N+](C)(C)CCC([O-])=O
C[N+]1(C)CCC[C@H]1C([O-])=O
C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O
C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+](C)(C)C
C[N+](C)(C)C(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C([O-])=O
[N+](C)([C@H](C(=O)[O-])CC=1NC(SC)=NC1)(C)C
C[N+](C)(C)[C@@H](Cc1c[nH][c](=[Se])[nH]1)C([O-])=O
C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C([O-])=O
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O
C(C(CC1=CC=CC=C1)[N+](C)(C)C)([O-])=O
C(C(CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O
butanone (CHEBI:22951)
Definition: Any  ketone that is butane substituted by an oxo group at unspecified position.
Example SMILES structures:
CCC(=O)CCC(=O)C1=CC2=CC=CC=C2C=C1
CCCCCC(=O)C(=O)C1=C(C=C(C=C1)O)O
C(CCC(O)=O)(=O)C=1C=2C(C(=CC1)OC)=CC=CC2
C(CCC(O)=O)(=O)C1=CC=2C=3C=4C(C2C=C1)=CC=CC4C=CC3
O=C(C(N1CCCC1)CCC)C2=CC=3CCOC3C=C2
O1C2=C(C(=O)C(NC)CCC)C=CC=C2OC1
O1C2=C(OC)C(C(=O)CC(O)C3=CC=CC=C3)=C(OC)C=C2OC1
O(C(CC(=O)C1=C(OC)C2=C(OC=C2)C=C1)C3=CC=CC=C3)C
O1C=2C=C(C(=O)C(N(C)C)CC)C=CC2OC1
O1C=2C=C(C(=O)C(NC)CC)C=CC2OC1
O=C(C1=C2C(O[C@]3(C2)O[C@](OC)(CCCCCCCC)C=4C3=C(O)C=CC4)=CC=C1)CCCCCCCC
O=C1O[C@@H](CC=2C1=C(O)C(C(=O)C(=O)C(C)C)=CC2)C
O=C(C1=C2C(O[C@]3(OCC4=C3C=CC=C4O)[C@@H]([C@@H]2O)CCCCCCC)=CC=C1)CCCCCCCC
O=C(C1=C(O)C2=C(OCC2)C=C1OC)CCC
O=C(C1=C2C(O[C@]3(OCC4=C3C=CC=C4O)C(=C2)CCCCCCC)=CC=C1)CCCCCCCC
O=C(C1=C2C(O[C@@]3(C2)O[C@](OC)(CCCCCCCC)C=4C3=C(O)C=CC4)=CC=C1)CCCCCCCC
O=C(C1=C(O)C=2C(=CC(C)=NC2)C=C1)[C@H](O)C(C)C
O=C(C1=C2C(O[C@@]3(OCC4=C3C=CC=C4O)C(=C2)CCCCCCC)=CC=C1)CCCCCCCC
O1CCCOC2=C1C=C(C(=O)CCC(O)=O)C=C2
CCC(C)=O
CSCC(=O)C(C)(C)C
CCOC(C)C(=O)C(O)O
Cc1ccc(C(=O)CCC(=O)c2ccc(C)cc2O)c(O)c1
CC(C)=CCOc1cc(C)c(C(=O)CC(C)(C)C=C)c(O)c1
CC[C@H](C)C(=O)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
CC[C@H](C)C(=O)c1c(O)cc(O)cc1O
CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C\C=C(/C)CCC=C(C)C)C(O)=C(C(C)=O)C2=O)c(O)c2C=CC(C)(CCC=C(C)C)Oc12
CCCC(=O)c1c(C)cc(C)c(C2CC(=O)C(\C(CC)=N\OCC)=C(O)C2)c1C
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)OS(O)(=O)=O