Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003708

Phytochemical name: Coronaric acid

Synonymous chemical names:
coronaric-acid, coronaric acid, 9,10-epoxy-octadec-12-enoic-acid, 9,10-epoxyoctadecenoic acid, coronaric acid =cis-9,10-epoxy-cis-octadec-12-enoic acid

External chemical identifiers:
CID:CID_6246154, ChEMBL:CHEMBL1903868, ChEBI:CHEBI:34494, SureChEMBL:SCHEMBL2566928

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Chemical structure information

SMILES:
CCCCC/C=C\CC1OC1CCCCCCCC(=O)O

InChI:
InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-

InChIKey:
FBUKMFOXMZRGRB-YFHOEESVSA-N

DeepSMILES:
CCCCC/C=C\CCOC3CCCCCCCC=O)O

Functional groups:
C/C=C\C, CC1OC1C, CC(=O)O

Link to spectral information:
MSBNK-ISAS_Dortmund-IA000414, MSBNK-ISAS_Dortmund-IA000413, MSBNK-ISAS_Dortmund-IA000412, MSBNK-ISAS_Dortmund-IA000278, MSBNK-ISAS_Dortmund-IA000279, MSBNK-ISAS_Dortmund-IA000105, MSBNK-ISAS_Dortmund-IA000104, MSBNK-ISAS_Dortmund-IA000103, MSBNK-ISAS_Dortmund-IA000277

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CO1

Scaffold Graph/Node level:
C1CO1

Scaffold Graph level:
C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Epoxy fatty acids

NP-Likeness score: 1.728

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Chemical structure download