Summary

IMPPAT Phytochemical identifier: IMPHY013663

Phytochemical name: 9-Hydroxytridecyl docosanoate

Synonymous chemical names:
9-hydroxy-tridecyl docosanoate, 9-hydroxytridecyl docosanoate

External chemical identifiers:
CID:129824367, ChEBI:171736

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCC)O

InChI:
InChI=1S/C35H70O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32-35(37)38-33-29-26-23-22-24-27-31-34(36)30-6-4-2/h34,36H,3-33H2,1-2H3

InChIKey:
SOELRCQALJYJGU-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCCCCCCCCCC))))O

Functional groups:
CO, 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: 0.387

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Chemical structure download