Summary

IMPPAT Phytochemical identifier: IMPHY005163

Phytochemical name: O-Acetylquinovic acid

Synonymous chemical names:
acetylquinovaic acid

External chemical identifiers:
CID:21725981, FDASRS:FDV74G948Z

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C(=O)O)C)C

InChI:
InChI=1S/C32H48O6/c1-18-10-15-31(26(34)35)16-17-32(27(36)37)21(25(31)19(18)2)8-9-23-29(6)13-12-24(38-20(3)33)28(4,5)22(29)11-14-30(23,32)7/h8,18-19,22-25H,9-17H2,1-7H3,(H,34,35)(H,36,37)/t18-,19+,22+,23-,24+,25+,29+,30-,31+,32-/m1/s1

InChIKey:
HHCKJOUTBSMSAY-DPZQDLBJSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@]6CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O)))))C=O)O)))))))C)))))C

Functional groups:
CC(=O)O, CC(=O)OC, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.919

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Chemical structure download