ContaminantDB: Trieleostearin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:37:46 UTC

Update Date

2016-11-09 01:17:52 UTC

Accession Number

CHEM024317

Identification

Common Name

Trieleostearin

Class

Small Molecule

Description

Glycerol tripunicate is found in fruits. Glycerol tripunicate is a constituent of Punica granatum (pomegranate)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol tri-a-eleostearate	HMDB
Tri-a-eleostearoylglycerol	HMDB
1,3-Bis[(9Z,11E,13E)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13E)-octadeca-9,11,13-trienoic acid	Generator

Chemical Formula

C₅₇H₉₂O₆

Average Molecular Mass

873.337 g/mol

Monoisotopic Mass

872.689 g/mol

CAS Registry Number

159099-33-9

IUPAC Name

1,3-bis[(9Z,11E,13E)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13E)-octadeca-9,11,13-trienoate

Traditional Name

1,3-bis[(9Z,11E,13E)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13E)-octadeca-9,11,13-trienoate

SMILES

CCCC\C=C\C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C=C/C=C/CCCC)OC(=O)CCCCCCC\C=C/C=C/C=C/CCCC

InChI Identifier

InChI=1S/C57H92O6/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/h13-30,54H,4-12,31-53H2,1-3H3/b16-13+,17-14+,18-15+,22-19+,23-20+,24-21+,28-25-,29-26-,30-27-

InChI Key

SBOBXVGDOAOGKL-YRDUZZGMSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Octadecanoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.1e-06 g/L	ALOGPS
logP	10.16	ALOGPS
logP	18.33	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	278.95 m³·mol⁻¹	ChemAxon
Polarizability	113.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-d20fe52ecbf6d27b7413	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-d20fe52ecbf6d27b7413	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0000090070-8aa48fdd05bc944ac280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0176092070-3f73ff82975fc0b2d15e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0069041000-9029baf07e77a486d8e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-0089022030-60283da7f1147aa6d534	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000090-62fd77a44e25414c4efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000090-62fd77a44e25414c4efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000090-62fd77a44e25414c4efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2220010390-231bd0cb447218faa4c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fbj-5430011960-c1ac4d75efd741be49c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00os-3140040690-b73e6f356646da17d7ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-8f33fd87c076d86b9970	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-8f33fd87c076d86b9970	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uii-0090009090-41bad4b876e86e2be91d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000090-65e848736d64a0d3e5a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000090-65e848736d64a0d3e5a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0010090070-ebb47e5a96de2049c8c5	Spectrum