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

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:52 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025111

Identification

Common Name

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

Class

Small Molecule

Description

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

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,2-di-(9Z,12Z-octadecadienoic acid) 3-hexadecanoic acid	Generator
9,12-Octadecadienoic acid 1-[[(1-oxohexadecyl)oxy]methyl]-1,2-ethanediyl ester	HMDB
a,b-Dilinoleopalmitin	HMDB
Glycerol 1-hexadecanoate 2,3-di-(9Z,12Z-octadecadienoate)	HMDB
1-(Hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₅₅H₉₈O₆

Average Molecular Mass

855.363 g/mol

Monoisotopic Mass

854.736 g/mol

CAS Registry Number

26836-36-2

IUPAC Name

1-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

1-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

InChI Identifier

InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+

InChI Key

LXAWUIOWWNQCQA-OZBINYCYSA-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	6.8e-06 g/L	ALOGPS
logP	10.75	ALOGPS
logP	19.25	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	50	ChemAxon
Refractivity	264.16 m³·mol⁻¹	ChemAxon
Polarizability	111 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	splash10-00di-0000000090-6208a1c55097185c43bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-6208a1c55097185c43bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056t-0000090030-d466754a843bc8ea040c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-59539dfb428f41ddecf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-59539dfb428f41ddecf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ei-0090040040-0873ab973c67001a1d7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0083080090-0036e1b646693b81b91b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-0096040010-fa4f2a1a88f15d09999c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-2093001000-663381db9fc54cda3554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-336a6e861e77b5821f30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-41f870198c6bd847264f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-41f870198c6bd847264f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056t-0010090030-64bcc15b4144f2bc2084	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-4020030690-75970a4613958ad1acce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-6150010940-661ac8ca8de721690a0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0il3-6963032620-f45382f4e2215c1ffcc5	Spectrum