Summary

IMPPAT Phytochemical identifier: IMPHY016751

Phytochemical name: Methyl octacosanoate

Synonymous chemical names:
methyl octacosanoate

External chemical identifiers:
CID:41518, ZINC:ZINC000085530556, FDASRS:82S906Z1UB, SureChEMBL:SCHEMBL2349831, MolPort-003-938-852

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI:
InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3

InChIKey:
ZKHOYAKAFALNQD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=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 Acids and Conjugates

NP Classifier Class: Hydroxy fatty acids

NP-Likeness score: 0.155

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Chemical structure download