Summary

IMPPAT Phytochemical identifier: IMPHY012313

Phytochemical name: Methyl isostearate

Synonymous chemical names:
methyl isostearate

External chemical identifiers:
CID:110444, ZINC:ZINC000004557074, FDASRS:2B9VP4H2JC, SureChEMBL:SCHEMBL8601185

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Chemical structure information

SMILES:
COC(=O)CCCCCCCCCCCCCCC(C)C

InChI:
InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3

InChIKey:
KDQIFKKWPMBNOH-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCCCCCCCCCCCCC)C

Functional groups:
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: 0.37

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Chemical structure download