Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000783

Phytochemical name: Methyl linolenate

Synonymous chemical names:
methyl linolenate, linolenic acid, methyl ester, methyl-linolenate, Methyl linolenate, linolenic acid methyl ester, Methyl Linolenate, methyl linolenate

External chemical identifiers:
CID:CID_5319706, ChEMBL:CHEMBL1172198, ChEBI:CHEBI:133634, ZINC:ZINC000012405245, FDASRS:0S1NS923K6, SureChEMBL:SCHEMBL55951, MolPort-003-937-572

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Chemical structure information

SMILES:
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC

InChI:
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-

InChIKey:
DVWSXZIHSUZZKJ-YSTUJMKBSA-N

DeepSMILES:
CC/C=C\C/C=C\C/C=C\CCCCCCCC=O)OC

Functional groups:
C/C=C\C, COC(C)=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 esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.193

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Chemical structure download