Summary

IMPPAT Phytochemical identifier: IMPHY012608

Phytochemical name: Methyl 13-octadecenoate

Synonymous chemical names:
methyl ester of trans-13 octadecenoic acid

External chemical identifiers:
CID:543418

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Chemical structure information

SMILES:
CCCCC=CCCCCCCCCCCCC(=O)OC

InChI:
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7H,3-5,8-18H2,1-2H3

InChIKey:
OPLQDSJPOHPOSZ-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CCCCCCCCCCCCC=O)OC

Functional groups:
CC=CC, 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 esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.795

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Chemical structure download