Showing Compound Glycerol 1-octadecanoate (FDB003078)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:39 UTC

Update date

2018-05-28 23:10:46 UTC

Primary ID

FDB003078

Secondary Accession Numbers

FDB009515

Chemical Information

FooDB Name

Glycerol 1-octadecanoate

Description

Glycerol 1-monostearate, also known as mag(18:0/0:0) or 1-octadecanoylglycerol, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Glycerol 1-monostearate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

123-94-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(1)-2,3-Dihydroxypropyl stearate	HMDB
1,2,3-Propanetriol 1-octadecanoyl ester	HMDB
1,2,3-Propanetriol monooctadecanoate	HMDB
1,2,3-Propanetriol, homopolymer, isooctadecanoate	HMDB
1-Glyceryl stearate	HMDB
1-mono-Stearin	HMDB
1-Monooctadecanoyl-rac-glycerol	HMDB
1-Monostearin	HMDB
1-Monostearoylglycerol	HMDB
1-O-Octadecanoylglycerol	HMDB

Showing 1 to 10 of 53 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	6.73	ALOGPS
logP	5.97	ChemAxon
logS	-5.5	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	20	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	46.63 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

C21H42O4

IUPAC name

2,3-dihydroxypropyl octadecanoate

InChI Identifier

InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3

InChI Key

VBICKXHEKHSIBG-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO

Average Molecular Weight

358.5558

Monoisotopic Molecular Weight

358.308309832

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

1-monoglyceride (CHEBI:75555 )
monoacylglycerol 18:0 (CHEBI:75555 )
Monoacylglycerols (LMGL01010003 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

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	C 70.35%; H 11.81%; O 17.85%	DFC
Melting Point	Mp 77-79° (± -form)	DFC
Optical Rotation	[a]27Hg -34.1 (EtOH) (R-form)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Glycerol 1-octadecanoate, non-derivatized, GC-MS Spectrum	splash10-007k-9530000000-e7c8759540fb484bf4af	Spectrum
GC-MS	Glycerol 1-octadecanoate, non-derivatized, GC-MS Spectrum	splash10-0f6t-2910000000-94597a6f353acb356316	Spectrum
Predicted GC-MS	Glycerol 1-octadecanoate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-9670300000-c997fc24da788ae94c35	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-2580e940ca1f2f1cbca3	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-2580e940ca1f2f1cbca3	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0be6-0069000000-6f7c44088fdbecb9e384	2017-10-04	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

JRD83-X:CQN09-X

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00030409

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1026741

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

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Flavor	Citations
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.