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

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:41 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025107

Identification

Common Name

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

Class

Small Molecule

Description

Glycerol 1,3-di-(9Z-octadecenoate) 2-(9Z,12Z-octadecadienoate) is found in fats and oils. Glycerol 1,3-di-(9Z-octadecenoate) 2-(9Z,12Z-octadecadienoate) 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-octadecenoic acid) 2-(9Z,12Z-octadecadienoic acid)	Generator
9,12-Octadecadienoic acid 2-[(1-oxo-9-octadecenyl)oxy]-1-[[(1-oxo-9-octadecenyl)oxy]methyl]ethyl ester	HMDB
a,A'-dioleolinolein	HMDB
Glycerol 2-(9Z,12Z-octadecadienoate) 1,3-di-(9Z-octadecenoate)	HMDB
1,3-Bis[(9E)-octadec-9-enoyloxy]propan-2-yl (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

2190-19-4

IUPAC Name

1,3-bis[(9E)-octadec-9-enoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

1,3-bis[(9E)-octadec-9-enoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=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/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3/b21-18+,28-25+,29-26+,30-27+

InChI Key

UBFOEWXGSAZLKS-UEXXDPPDSA-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	6.4e-06 g/L	ALOGPS
logP	10.78	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	116.77 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	splash10-0udi-0000009030-93741392c0da7254d6fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0064054090-45d8c464201db40f3026	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-0079032010-35dc6b1a591af30ad229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-0098014000-ce7979fe9cb8aacaa7ae	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	splash10-0udi-0010009030-81d2527a3c87a614250e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2030002390-df7ad392d8ca81514f23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5670003940-2e849326c8f2c4e9ca12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kp-6603004940-eabb6fb838d8e6b42200	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
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	splash10-052r-0090009090-b52e06966a3cb168c236	Spectrum