Summary

IMPPAT Phytochemical identifier: IMPHY017575

Phytochemical name: Palmitic acid, trimethylene ester

Synonymous chemical names:
1,3-propanediyl ester bispalmitic acid

External chemical identifiers:
CID:626761, FDASRS:G3KR7FEV9Y, SureChEMBL:SCHEMBL3504080

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)OCCCOC(=O)CCCCCCCCCCCCCCC

InChI:
InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34(36)38-32-29-33-39-35(37)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3

InChIKey:
FBFGIPIHQQUDQF-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)OCCCOC=O)CCCCCCCCCCCCCCC

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: 0.102

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Chemical structure download