ContaminantDB: Glycerol 1,2-dioctadecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:05:09 UTC

Update Date

2016-11-09 01:18:00 UTC

Accession Number

CHEM025021

Identification

Common Name

Glycerol 1,2-dioctadecanoate

Class

Small Molecule

Description

Glycerol 1,2-dioctadecanoate is an emulsifier, stabiliser, wetting agent and antistatic agent

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycerol 1,2-dioctadecanoic acid	Generator
1,2-Di-O-hexadecanoylglycerol	HMDB
a,b-Distearin	HMDB
Cithrol eds	HMDB
e471	HMDB
Glycerol 1,2-distearate	HMDB
Octadecanoic acid 1-(hydroxymethyl)-1,2-ethanediyl ester	HMDB
Octadecanoic acid 2-hydroxy-1-octadecanoyloxy-ethyl ester	HMDB
1,2-Dioctadecanoylglycerol	MeSH, HMDB
1,2-Distearin	MeSH, HMDB

Chemical Formula

C₃₉H₇₆O₅

Average Molecular Mass

625.018 g/mol

Monoisotopic Mass

624.569 g/mol

CAS Registry Number

1188-58-5

IUPAC Name

1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate

Traditional Name

distearin

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3

InChI Key

UHUSDOQQWJGJQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerols (LMGL02010002 )

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	1.7e-05 g/L	ALOGPS
logP	10.36	ALOGPS
logP	13.78	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	186.1 m³·mol⁻¹	ChemAxon
Polarizability	84.7 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03dr-5151956000-f3cfe411b34b1c221b64	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Glycerol 1,2-dioctadecanoate,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-b7a4da88d31b5bcc2c45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0009009000-1ba3fc9d6773d912e0ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009009000-e19946aa33b3b6470f09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-4f85695573a777cd0fb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0008009000-7bc5dee7fe55e1f72047	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0008009000-0348034e2d9f82dbea4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009001000-1fc1ebe517eccab43dab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-3039007000-e8844c99004ebefa14c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-3089001000-8d3338f2d15e3eb1b4e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-4290000000-aa9ca13f14f216e4c737	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-2029005000-da9826c666bb389a4f42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r6-6479001000-a55b4232350d5c1f4fce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9110000000-2802d600d8c274b40fd3	Spectrum