Showing Compound Glyceryl 5-hydroxydecanoate (FDB009510)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:37 UTC

Update date

2018-05-28 23:24:02 UTC

Primary ID

FDB009510

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glyceryl 5-hydroxydecanoate

Description

Glyceryl 5-hydroxydecanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review a small amount of articles have been published on Glyceryl 5-hydroxydecanoate.

CAS Number

26446-31-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Glyceryl 5-hydroxydecanoic acid	Generator
1,2,3-Propanetriol mono(5-hydroxydecanoate)	HMDB
5-Hydroxydecanoic acid, monoester with glycerol	HMDB
Decanoic acid, 5-hydroxy-, monoester with glycerol	HMDB
Glycerol 5-hydroxydecanoate	HMDB
Glycerol mono(5-hydroxydecanoate)	HMDB
Glycerol, mono(5-hydroxydecanoate)	HMDB
Glyceryl mono(5-hydroxydecanoate)	HMDB
Glyeryl 5-hydroxydecanoate	HMDB
2,3-Dihydroxypropyl 5-hydroxydecanoic acid	Generator
5-hydroxydecanoic Acid, Monoester With Glycerol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	3.73 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.03	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	68.17 m³·mol⁻¹	ChemAxon
Polarizability	30.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H26O5

IUPAC name

2,3-dihydroxypropyl 5-hydroxydecanoate

InChI Identifier

InChI=1S/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3

InChI Key

ILJDYMFZBMWGGZ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(O)CCCC(=O)OCC(O)CO

Average Molecular Weight

262.3425

Monoisotopic Molecular Weight

262.178023942

Classification

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Subcellular:

Cell and elements:

Extracellular

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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
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	Glyceryl 5-hydroxydecanoate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-106r-5491100000-9c847b6eed43dce255dd	Spectrum
Predicted GC-MS	Glyceryl 5-hydroxydecanoate, 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-0090000000-4a385abca44264967b0d	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-4a385abca44264967b0d	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03t2-0690000000-0184c8160e813ce2e8de	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01xt-0980000000-f062e1469d116932787d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fi1-4930000000-0ccd7372359b0d6360a8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-d8ed129b803b7c029e32	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-a27df0c46dd7995c5b36	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-a27df0c46dd7995c5b36	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-022k-0890000000-c323dc7fdadfce366cc4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p9-1940000000-1399f430808f9cf0cd28	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06dr-8900000000-eb8c3f5cad39bb8fb6ec	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2900000000-c8948e108b4623574d97	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-d04d8d54ac347bfd88ef	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-d04d8d54ac347bfd88ef	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9050000000-111b45747ee349a34020	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4576462

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5463954

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32297

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1516

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

rw1027951

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

Flavor	Citations
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.