Showing Compound Glyceryl behenate (FDB009509)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:37 UTC

Update date

2018-05-28 23:24:01 UTC

Primary ID

FDB009509

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glyceryl behenate

Description

Glyceryl behenate, also known as 1-acylglycerol 22:0 or 1-docosanoylglycerol, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Based on a literature review a significant number of articles have been published on Glyceryl behenate.

CAS Number

77538-19-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2,3-Propanetriol docosanoate	HMDB
1-Acylglycerol 22:0	ChEBI
1-Docosanoylglycerol	ChEBI
1-O-Docosanoylglycerol	ChEBI
2,3-Dihydroxypropyl docosanoic acid	Generator
ATO 888	MeSH
Behenin	HMDB
Compritol 888	MeSH
Compritol ato 888	MeSH
Docosanoate 2',3'-dihydroxypropyl ester	Generator

Showing 1 to 10 of 18 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	8.39	ALOGPS
logP	7.75	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	121.71 m³·mol⁻¹	ChemAxon
Polarizability	55 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

C25H50O4

IUPAC name

2,3-dihydroxypropyl docosanoate

InChI Identifier

InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3

InChI Key

OKMWKBLSFKFYGZ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

Average Molecular Weight

414.6621

Monoisotopic Molecular Weight

414.370910088

Classification

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

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:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Glyceryl behenate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fdo-9661130000-471db53a51e46f5adae8	Spectrum
Predicted GC-MS	Glyceryl behenate, non-derivatized, 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	splash10-001i-0000900000-356f2dfed446131f500b	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-356f2dfed446131f500b	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01jq-0009600000-50a94876c6299ccef6d2	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ba-2019400000-20243aa6686f3ebb4d8b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05dj-8039100000-366c87cfabac726eb18c	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-b05aeda72fe0a00e9f57	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-b08741e760a012438ea7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000900000-b08741e760a012438ea7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9000500000-1e675b795fc7ad3ab140	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-9007600000-9b64fb7a658359b11e62	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9003000000-8018a3efb7ac4589a081	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-9127000000-94bedafff83f9fa2eb7d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-1a480cd10b5ae555bc32	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-1a480cd10b5ae555bc32	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xw-0009200000-1d6529967204a0484e37	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4515097

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5362585

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32296

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1515

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

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Food	Content Range	Average	Reference

Processing...

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

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Glyceryl behenate (FDB009509)

Structure for FDB009509 (Glyceryl behenate)