ContaminantDB: Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-octadecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:44 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025108

Identification

Common Name

Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-octadecanoate

Class

Small Molecule

Description

Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-octadecanoate is found in fats and oils. Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-octadecanoate is a minor component of sunflower and other vegetable oil

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,3-di-(9Z,12Z-octadecadienoic acid) 2-octadecanoic acid	Generator
9,12-Octadecadienoic acid 2-[(1-oxooctadecyl)oxy]-1,3-propanediyl ester	HMDB
a,A'-dilinoleostearin	HMDB
3-[(9E,12E)-Octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₅₇H₁₀₂O₆

Average Molecular Mass

883.416 g/mol

Monoisotopic Mass

882.768 g/mol

CAS Registry Number

2190-18-3

IUPAC Name

3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC

InChI Identifier

InChI=1S/C57H102O6/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/h16-17,19-20,25-26,28-29,54H,4-15,18,21-24,27,30-53H2,1-3H3/b19-16+,20-17+,28-25+,29-26+

InChI Key

FGNXNKQAEKNDNA-LQHMVQCRSA-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	6.5e-06 g/L	ALOGPS
logP	10.8	ALOGPS
logP	20.14	ChemAxon
logS	-8.1	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	52	ChemAxon
Refractivity	273.36 m³·mol⁻¹	ChemAxon
Polarizability	115.54 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	splash10-0udi-0000000009-bab45005b699dac59464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-bab45005b699dac59464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uea-0000099061-0db2661def9f5d6e820b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-4051013690-3907bb1b1a83a7ddab79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2391001220-38c952aacfe6bd194aea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bc-0981004330-307fb007e74297d7f1c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000009-e1fb01133d4439a07b23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000009-e1fb01133d4439a07b23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uea-0030099061-16a21c9efe6daeeb9e73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0043055090-86c78e2a5847428ee31b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0094022010-16817927296db8f7532c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-0089013000-1de1bb5ec8bb62b00369	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-b856168ca2272824458b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-b856168ca2272824458b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052u-0090004040-c81bad375376247c31bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000009-dfe375dc27fc9d778fd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-dfe375dc27fc9d778fd4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-dfe375dc27fc9d778fd4	Spectrum