Summary

IMPPAT Phytochemical identifier: IMPHY011280

Phytochemical name: 9-Hydroperoxy-10,12-octadecadienoic acid

Synonymous chemical names:
9-hydroperoxy-10,12-octadecadienoic acid

Chemical structure information

SMILES:
CCCCCC=CC=CC(CCCCCCCC(=O)O)OO

InChI:
InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)

InChIKey:
JGUNZIWGNMQSBM-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=CC=CCCCCCCCCC=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