Showing Compound Glycerol 1,2-dioctadecanoate (FDB003002)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:37 UTC

Update date

2015-07-20 21:50:15 UTC

Primary ID

FDB003002

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glycerol 1,2-dioctadecanoate

Description

Glycerol 1,2-dioctadecanoate belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review a small amount of articles have been published on Glycerol 1,2-dioctadecanoate.

CAS Number

1188-58-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
Cithrol EDS	db_source
E471	db_source

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C39H76O5

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

625.0177

Monoisotopic Molecular Weight

624.569275542

Classification

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 )

Ontology

Ingestion

Source:

Biological:

Animal

Biological location:

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.95%; H 12.26%; O 12.80%	DFC
Melting Point	Mp 71-72° (racemate)	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Glycerol 1,2-dioctadecanoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dr-5151956000-f3cfe411b34b1c221b64	Spectrum
Predicted GC-MS	Glycerol 1,2-dioctadecanoate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycerol 1,2-dioctadecanoate, "Glycerol 1,2-dioctadecanoate,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-b7a4da88d31b5bcc2c45	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0009009000-1ba3fc9d6773d912e0ef	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009009000-e19946aa33b3b6470f09	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000009000-4f85695573a777cd0fb7	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0008009000-7bc5dee7fe55e1f72047	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0008009000-0348034e2d9f82dbea4a	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-0c5603e78a419f79d9c2	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0009001000-1fc1ebe517eccab43dab	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-3039007000-e8844c99004ebefa14c8	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-3089001000-8d3338f2d15e3eb1b4e6	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-4290000000-aa9ca13f14f216e4c737	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-2029005000-da9826c666bb389a4f42	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r6-6479001000-a55b4232350d5c1f4fce	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9110000000-2802d600d8c274b40fd3	Spectrum

NMR

Not Available

External Links

ChemSpider ID

92687

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

102615

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31012

CRC / DFC (Dictionary of Food Compounds) ID

JRF35-U:CPW57-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Glycerol 1,2-dioctadecanoate (FDB003002)

Structure for FDB003002 (Glycerol 1,2-dioctadecanoate)