Summary

IMPPAT Phytochemical identifier: IMPHY009556

Phytochemical name: Octacosyl triacontanoate

Synonymous chemical names:
octacosanyl triacontanoate, octacosanyl-triacontanoate

External chemical identifiers:
CID:129837278, ZINC:ZINC000095618265

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI:
InChI=1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3

InChIKey:
QYVJNQWOLBGEOX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC

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: 0.065

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Chemical structure download