Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000759

Phytochemical name: Methyl stearate

Synonymous chemical names:
methyl ester of stearic acid, methyloctadecanoate, methyl ester of octadecanoic acid, octadecanoic acid, methyl ester, Methyl stearate, methyl octadecanoate, Methyl octadecanoate, octadecanoic acid methyl ester, methyl stearate, Methyl Stearate, stearic acid methyl ester, methyl octadecanoate (= methyl stearate)

External chemical identifiers:
CID:CID_8201, ChEBI:CHEBI:69188, ZINC:ZINC000067913216, FDASRS:8D4NXF3ZH7, SureChEMBL:SCHEMBL39262, MolPort-001-783-396

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC

InChI:
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3

InChIKey:
HPEUJPJOZXNMSJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OC

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS049401, MSBNK-RIKEN_ReSpect-PS049402

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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: 0.229

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Chemical structure download