ContaminantDB: Glycerol 1,2-di-(9Z,11E,13Z-octadecatrienoate) 3-(8Z,11Z,13E-octadecatrienoate)

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:44:12 UTC

Update Date

2016-11-09 01:17:54 UTC

Accession Number

CHEM024494

Identification

Common Name

Glycerol 1,2-di-(9Z,11E,13Z-octadecatrienoate) 3-(8Z,11Z,13E-octadecatrienoate)

Class

Small Molecule

Description

Glycerol 1,2-di-(9Z,11E,13Z-octadecatrienoate) 3-(8Z,11Z,13E-octadecatrienoate) is found in fruits. Glycerol 1,2-di-(9Z,11E,13Z-octadecatrienoate) 3-(8Z,11Z,13E-octadecatrienoate) is a constituent of the seeds of Punica granatum (pomegranate)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,2-di-(9Z,11E,13Z-octadecatrienoic acid) 3-(8Z,11Z,13E-octadecatrienoic acid)	Generator
1-[(8Z,11Z,13E)-Octadeca-8,11,13-trienoyloxy]-3-[(9Z,11E,13Z)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13Z)-octadeca-9,11,13-trienoic acid	HMDB

Chemical Formula

C₅₇H₉₂O₆

Average Molecular Mass

873.337 g/mol

Monoisotopic Mass

872.689 g/mol

CAS Registry Number

189164-13-4

IUPAC Name

1-[(8Z,11Z,13E)-octadeca-8,11,13-trienoyloxy]-3-[(9Z,11E,13Z)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13Z)-octadeca-9,11,13-trienoate

Traditional Name

1-[(8Z,11Z,13E)-octadeca-8,11,13-trienoyloxy]-3-[(9Z,11E,13Z)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13Z)-octadeca-9,11,13-trienoate

SMILES

CCCC\C=C\C=C/C\C=C/CCCCCCC(=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/h13-25,27-30,32,54H,4-12,26,31,33-53H2,1-3H3/b16-13-,17-14+,18-15-,22-19+,23-20-,24-21+,28-25-,30-27-,32-29-

InChI Key

ZXZCCRJAFYCTTD-HZCOQAAFSA-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	5.0e-06 g/L	ALOGPS
logP	10.14	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	112.65 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, 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2130010390-5932342b49e3f1660c7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0571-5540010960-a488f7c6fb0241050cf3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00mk-1440041690-1c5fbc779047e11a9991	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, Negative	splash10-00fr-0166092080-0ce490b5671b143b69d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0079041000-07f4c6bc5f7c595c97e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-1079022140-07c77d939df3b9a2f8b0	Spectrum