Summary

IMPPAT Phytochemical identifier: IMPHY014879

Phytochemical name: 5,9,12-Octadecatrienoic acid

Synonymous chemical names:
columbinic acid

External chemical identifiers:
CID:5312493, SureChEMBL:SCHEMBL367338

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Chemical structure information

SMILES:
CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O

InChI:
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6+,10-9+,14-13+

InChIKey:
HXQHFNIKBKZGRP-JRVLCRGASA-N

DeepSMILES:
CCCCC/C=C/C/C=C/CC/C=C/CCCC=O)O

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

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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: 1.329

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Chemical structure download