Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004952

Phytochemical name: Triolein

Synonymous chemical names:
triolein (26.3%), triolein, Triolein

External chemical identifiers:
CID:CID_5497163, ChEMBL:CHEMBL4297656, ChEBI:CHEBI:53753, ZINC:ZINC000085545180, FDASRS:O05EC62663, SureChEMBL:SCHEMBL23730, MolPort-003-939-761

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Chemical structure information

SMILES:
CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI:
InChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-

InChIKey:
PHYFQTYBJUILEZ-IUPFWZBJSA-N

DeepSMILES:
CCCCCCCC/C=C\CCCCCCCC=O)OCCOC=O)CCCCCCC/C=C\CCCCCCCC))))))))))))))))))))COC=O)CCCCCCC/C=C\CCCCCCCC

Functional groups:
C/C=C\C, COC(C)=O

Link to spectral information:
MSBNK-JEOL_Ltd-JEL00003

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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: 0.376

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Chemical structure download