Summary

IMPPAT Phytochemical identifier: IMPHY006726

Phytochemical name: Pentacosyl docosanoate

Synonymous chemical names:
pentacosyl docosanoate

External chemical identifiers:
CID:71341705

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI:
InChI=1S/C47H94O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-49-47(48)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3

InChIKey:
HSXVHAPZNKZODX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCCCC

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: 0.08

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Chemical structure download