Summary

IMPPAT Phytochemical identifier: IMPHY012321

Phytochemical name: Epoxyoleic acid

Synonymous chemical names:
cis-9,10-epoxystearic acid, epoxyoleic acid, oxiraneoctanoic acid,3-octyl-,cis-

External chemical identifiers:
CID:119250, ChEBI:138262, ZINC:ZINC000008860459, FDASRS:V168Q47TLP, SureChEMBL:SCHEMBL2727903, MolPort-001-790-246

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Chemical structure information

SMILES:
CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)O

InChI:
InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m1/s1

InChIKey:
IMYZYCNQZDBZBQ-SJORKVTESA-N

DeepSMILES:
CCCCCCCC[C@H]O[C@H]3CCCCCCCC=O)O

Functional groups:
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: Lineolic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Octadecanoids

NP Classifier Class: Other Octadecanoids

NP-Likeness score: 0.896

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Chemical structure download