Summary

IMPPAT Phytochemical identifier: IMPHY010937

Phytochemical name: 13-Hydroperoxyoctadeca-9,11-dienoic acid

Synonymous chemical names:
13-hydroperoxy-cis-9,trans-11-octadecadienoic-acid, 13-hydroperoxy-trans-9,trans-11-octadecadienoic-acid

External chemical identifiers:
CID:1426

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Chemical structure information

SMILES:
CCCCCC(C=CC=CCCCCCCCC(=O)O)OO

InChI:
InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)

InChIKey:
JDSRHVWSAMTSSN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=CC=CCCCCCCCC=O)O)))))))))))))OO

Functional groups:
CC(=O)O, CC=CC=CC, COO

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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: 1.988

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Chemical structure download