Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000079

Phytochemical name: Vernolic acid

Synonymous chemical names:
12,13-epoxyoleic acid

External chemical identifiers:
CID:CID_5356421, ChEMBL:CHEMBL2447889, ChEBI:CHEBI:38299, SureChEMBL:SCHEMBL2229311

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Chemical structure information

SMILES:
CCCCCC1OC1C/C=C\CCCCCCCC(=O)O

InChI:
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-

InChIKey:
CCPPLLJZDQAOHD-FLIBITNWSA-N

DeepSMILES:
CCCCCCOC3C/C=C\CCCCCCCC=O)O

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

Link to spectral information:
MSBNK-ISAS_Dortmund-IA000436, MSBNK-ISAS_Dortmund-IA000438, MSBNK-ISAS_Dortmund-IA000437, MSBNK-ISAS_Dortmund-IA000231, MSBNK-ISAS_Dortmund-IA000056, MSBNK-ISAS_Dortmund-IA000229, MSBNK-ISAS_Dortmund-IA000057, MSBNK-ISAS_Dortmund-IA000055, MSBNK-ISAS_Dortmund-IA000230

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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