Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018260

Phytochemical name: Methyl eicosa-7,10,13-trienoate

Synonymous chemical names:
Methyl eicosa-7,10,13-trienoate

External chemical identifiers:
CID:CID_5365659

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Chemical structure information

SMILES:
CCCCCC/C=C/C/C=C/C/C=C/CCCCCC(=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/h8-9,11-12,14-15H,3-7,10,13,16-20H2,1-2H3/b9-8+,12-11+,15-14+

InChIKey:
VJNPJEDIROCCHU-NCEJYBGESA-N

DeepSMILES:
CCCCCC/C=C/C/C=C/C/C=C/CCCCCC=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: Eicosanoids, Fatty Acids and Conjugates

NP Classifier Class: Other Eicosanoids, Unsaturated fatty acids

NP-Likeness score: 0.94

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Chemical structure download