Summary

IMPPAT Phytochemical identifier: IMPHY004958

Phytochemical name: 5,6-Octadecadienoic acid

Synonymous chemical names:
laballenic acid, laballenic-acid, octadeca-5, 6-dienoic acid, octadeca-5,6-dienoic acid

External chemical identifiers:
CID:5312471, ChEBI:24993, ZINC:ZINC000038139456, SureChEMBL:SCHEMBL1665622

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Chemical structure information

SMILES:
CCCCCCCCCCCC=C=CCCCC(=O)O

InChI:
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12,14H,2-11,15-17H2,1H3,(H,19,20)

InChIKey:
YXJXBVWHSBEPDQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=C=CCCCC=O)O

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

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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: Fatty Acids and Conjugates

NP Classifier Class: Unsaturated fatty acids

NP-Likeness score: 0.937

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Chemical structure download