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

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:48 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025110

Identification

Common Name

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

Class

Small Molecule

Description

Glycerol 1,3-di-(9Z-octadecenoate) 2-hexadecanoate is found in fats and oils. Glycerol 1,3-di-(9Z-octadecenoate) 2-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 2,3-di-(9Z-octadecenoic acid) 1-hexadecanoic acid	Generator
1,3-DO-2PG	MeSH
1,3-Dioleoylpalmitoylglycerol	MeSH
1,3-Dioleyl-2-palmitoylglycerol	MeSH
1-Palmitoyl-2,3-dioleoylglycerol	MeSH
1-Palmitodiolein	HMDB
a,b-Dioleopalmitin	HMDB
Glycerol 1-hexadecanoate 2,3-di-(9Z-octadecenoate)	HMDB
sn-Glyceryl 1,2-dioleate 3-palmitate	HMDB
2-(Hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoic acid	Generator
1,3-Dioleoyl-2-palmitoylglycerol	MeSH

Chemical Formula

C₅₅H₁₀₂O₆

Average Molecular Mass

859.395 g/mol

Monoisotopic Mass

858.768 g/mol

CAS Registry Number

14960-35-1

IUPAC Name

2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate

Traditional Name

2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COC(=O)CCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25+,28-26+

InChI Key

PPTGNVIVNZLPPS-NBHCHVEOSA-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
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	7.7e-06 g/L	ALOGPS
logP	10.74	ALOGPS
logP	19.98	ChemAxon
logS	-8	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	261.93 m³·mol⁻¹	ChemAxon
Polarizability	116.36 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	splash10-004i-0000000090-2cd5fc1386d560f964fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-2cd5fc1386d560f964fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-0000099070-29ccda405e42da9e348e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0041033090-ac77d0059a91e1e794d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0093041010-23f28baa965987457d90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-0093011000-4f0a8aaf4c21ed17d7da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1140031290-072eec5de53e08cf111e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-5492002220-8d42b34da381b74f9d43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fyy-8973000000-437c4eb8c5571326721c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-8124134fd02fc15952b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000090-d19de471e852da520bd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-04k0-0090040040-68e5502e6b49f8fdd88f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-737f74f071afb11b73a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-0030099070-239560399f08435bbd08	Spectrum