Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018263

Phytochemical name: Methyl elaidate

Synonymous chemical names:
Methyl elaidate

External chemical identifiers:
CID:CID_5280590, ZINC:ZINC000008218511, FDASRS:625736WPN1, SureChEMBL:SCHEMBL627648, Molport-003-933-240

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Chemical structure information

SMILES:
CCCCCCCC/C=C/CCCCCCCC(=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/h10-11H,3-9,12-18H2,1-2H3/b11-10+

InChIKey:
QYDYPVFESGNLHU-ZHACJKMWSA-N

DeepSMILES:
CCCCCCCC/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: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.727

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Chemical structure download