Summary

IMPPAT Phytochemical identifier: IMPHY011724

Phytochemical name: (9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid

Synonymous chemical names:
vernolic (cis-12,13-epoxyoctadec-cis-9-enoic acid, vernolic acid, vernolic-acid

External chemical identifiers:
CID:6449780, ChEBI:27706, ZINC:ZINC000004726635, FDASRS:FR42854EPW, SureChEMBL:SCHEMBL55116

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Chemical structure information

SMILES:
CCCCC[C@H]1O[C@H]1C/C=CCCCCCCCC(=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-/t16-,17+/m1/s1

InChIKey:
CCPPLLJZDQAOHD-GJGKEFFFSA-N

DeepSMILES:
CCCCC[C@H]O[C@H]3C/C=CCCCCCCCC=O)O

Functional groups:
C/C=CC, CC(=O)O, C[C@@H]1O[C@@H]1C

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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