Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005188

Phytochemical name: Methyl icosa-11,14,17-trienoate

Synonymous chemical names:
methyl 11,14,17-eicosatrienoate, 11,14,17-eicosatrienoic acid,methyl ester

External chemical identifiers:
CID:CID_5367326, ChEBI:CHEBI:143584, ZINC:ZINC000025721728, FDASRS:64353K1U22, SureChEMBL:SCHEMBL9724645, MolPort-003-941-189

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Chemical structure information

SMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC

InChI:
InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+

InChIKey:
XQAVRBUXEPJVRC-JSIPCRQOSA-N

DeepSMILES:
CC/C=C/C/C=C/C/C=C/CCCCCCCCCC=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: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates, Fatty esters

NP Classifier Class: Unsaturated fatty acids, Wax monoesters

NP-Likeness score: 1.089

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Chemical structure download