Summary

IMPPAT Phytochemical identifier: IMPHY007063

Phytochemical name: Triacontyl hexacosanoate

Synonymous chemical names:
marsilin, marsilin(1-triacontanol cerotate), marsiline

External chemical identifiers:
CID:84258, FDASRS:2CN8UU4ZYY, SureChEMBL:SCHEMBL10881043

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC

InChI:
InChI=1S/C56H112O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-58-56(57)54-52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3

InChIKey:
OHXVNPLQCLJGEX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)CCCCCCCCCCCCCCCCCCCCCCCCC

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: 0.067

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Chemical structure download