Summary

IMPPAT Phytochemical identifier: IMPHY009681

Phytochemical name: Methyl behenate

Synonymous chemical names:
docosanoic acid, methyl ester, methyl behenate, methyl behenic acid, methyl docosanoate

External chemical identifiers:
CID:13584, ChEBI:143586, ZINC:ZINC000070455483, FDASRS:04KBO9R771, SureChEMBL:SCHEMBL24669, MolPort-003-926-065

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI:
InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3

InChIKey:
QSQLTHHMFHEFIY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCC=O)OC

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: 0.193

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Chemical structure download