Summary

IMPPAT Phytochemical identifier: IMPHY012690

Phytochemical name: 10,13-Epoxy-11-methyloctadeca-10,12-dienoic acid

Synonymous chemical names:
10,13-epoxy-11-methyloctadeca-10,12-dienoic acid (i)

External chemical identifiers:
CID:3085134, SureChEMBL:SCHEMBL17364249

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Chemical structure information

SMILES:
CCCCCc1oc(c(c1)C)CCCCCCCCC(=O)O

InChI:
InChI=1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)

InChIKey:
TUQVXFOSXOCQCM-UHFFFAOYSA-N

DeepSMILES:
CCCCCcoccc5)C))CCCCCCCCC=O)O

Functional groups:
CC(=O)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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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: Heterocyclic fatty acids

NP-Likeness score: 0.58

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Chemical structure download