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

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:08:55 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025113

Identification

Common Name

Glycerol 1,2-dihexadecanoate 3-(9Z-octadecenoate)

Class

Small Molecule

Description

Glycerol 1,2-dihexadecanoate 3-(9Z-octadecenoate) is found in fats and oils. Glycerol 1,2-dihexadecanoate 3-(9Z-octadecenoate) is found in palm 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-dihexadecanoic acid 3-(9Z-octadecenoic acid)	Generator
1-Oleoyl-2,3-dipalitoylglycerol	HMDB
2,3-dipalmito-1-Olein	HMDB
3-oleo-1,2-Dipalmitin	HMDB
a,b-Dipalmitoolein	HMDB
2,3-Bis(hexadecanoyloxy)propyl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₅₃H₁₀₀O₆

Average Molecular Mass

833.358 g/mol

Monoisotopic Mass

832.752 g/mol

CAS Registry Number

37179-82-1

IUPAC Name

2,3-bis(hexadecanoyloxy)propyl (9E)-octadec-9-enoate

Traditional Name

2,3-bis(hexadecanoyloxy)propyl (9E)-octadec-9-enoate

SMILES

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

InChI Identifier

InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25+

InChI Key

YHMDGPZOSGBQRH-OCEACIFDSA-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	1.1e-05 g/L	ALOGPS
logP	10.68	ALOGPS
logP	19.45	ChemAxon
logS	-7.9	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	51	ChemAxon
Refractivity	251.61 m³·mol⁻¹	ChemAxon
Polarizability	111.95 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-0000000090-0497a4eeb0af0c224a2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-0497a4eeb0af0c224a2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ugi-0000090030-71fbeb18d422b2f7c692	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000090-61de5bcaf20d34523815	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-2110030190-989d81edcb7a12383e1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ad-9140020430-e84f0c79ec19263414c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007n-9422000000-c116d0b9cb4966a0a5f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-d195c61aa148652ea877	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000090-d195c61aa148652ea877	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ugi-0010090030-eee0b8ea120d50c65de1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0080070090-0c5137199396a0e84fd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-0091020010-e8c265d9e5ed9805aa9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-1091000000-73c16bda18502552f1d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000090-edebffe4af03a81d1874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000090-edebffe4af03a81d1874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q0-0090040040-e59ad58b10c5cd4eee36	Spectrum