Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005007

Phytochemical name: Tristearin

Synonymous chemical names:
triacyl glycerol, glyceryl tristearate, triacylglycerol, tristearin, stearin

External chemical identifiers:
CID:CID_11146, ChEBI:CHEBI:45956, ZINC:ZINC000085545202, FDASRS:P6OCJ2551R, SureChEMBL:SCHEMBL9507, MolPort-003-938-618

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC

InChI:
InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3

InChIKey:
DCXXMTOCNZCJGO-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCCCC))))))))))))))))))))COC=O)CCCCCCCCCCCCCCCCC

Functional groups:
COC(C)=O

Link to spectral information:
MSBNK-JEOL_Ltd-JEL00002

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerolipids

ClassyFire Subclass: Triradylcglycerols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerolipids

NP Classifier Class: Triacylglycerols

NP-Likeness score: 0.21

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Chemical structure download