Showing Compound Glycerol 1-(5-hydroxydodecanoate) (FDB019877)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:39 UTC

Update date

2015-07-21 06:39:32 UTC

Primary ID

FDB019877

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glycerol 1-(5-hydroxydodecanoate)

Description

Glycerol 1-(5-hydroxydodecanoate) 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 Glycerol 1-(5-hydroxydodecanoate).

CAS Number

26446-32-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Glycerol 1-(5-hydroxydodecanoic acid)	Generator
1,2,3-Propanetriol mono(5-hydroxydodecanoate)	HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoate	HMDB
2,3-Dihydroxypropyl 5-hydroxylaurate	HMDB
5-Hydroxydodecanoic acid, monoester with glycerol	HMDB
Dodecanoic acid, 5-hydroxy-, 2,3-dihydroxypropyl ester	HMDB
Dodecanoic acid, 5-hydroxy-, monoester with glycerol	HMDB
Glycerol 5-hydroxydodecanoate	HMDB
Glycerol, mono(5-hydroxydodecanoate)	HMDB
Glyceryl 5-hydroxydodecanoate	HMDB
Glyceryl mono(5-hydroxydodecanoate)	HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoic acid	Generator
5-hydroxydodecanoic Acid, Monoester With Glycerol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.92	ChemAxon
logS	-2.6	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	14	ChemAxon
Refractivity	77.37 m³·mol⁻¹	ChemAxon
Polarizability	34.7 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

C15H30O5

IUPAC name

2,3-dihydroxypropyl 5-hydroxydodecanoate

InChI Identifier

InChI=1S/C15H30O5/c1-2-3-4-5-6-8-13(17)9-7-10-15(19)20-12-14(18)11-16/h13-14,16-18H,2-12H2,1H3

InChI Key

KCEQGTJBAICOKH-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(O)CCCC(=O)OCC(O)CO

Average Molecular Weight

290.3957

Monoisotopic Molecular Weight

290.20932407

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:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 62.04%; H 10.41%; O 27.55%	DFC
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	Glycerol 1-(5-hydroxydodecanoate), 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-1093-4190200000-a84e846e0fb3b88372ae	Spectrum
Predicted GC-MS	Glycerol 1-(5-hydroxydodecanoate), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Glycerol 1-(5-hydroxydodecanoate), 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	splash10-0a4i-0009000000-5b0111d0d94a24dbc7b7	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-5b0111d0d94a24dbc7b7	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bmq-0393000000-30c57096fd55ca40e4bc	2017-10-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-0c4f8704c6d9cdd50de4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-0c4f8704c6d9cdd50de4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9050000000-b341c4b9225a233db2c8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dm-0790000000-82fda6f502cd2144a030	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-6950000000-b216fa4790b8c4afc95c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-75bcd970c01881a11078	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-bbf0edc0d93947e01fc7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-bbf0edc0d93947e01fc7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xw-0390000000-30637a0efc90445c1163	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00ks-1590000000-603854bb8ae1b9106491	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9640000000-e8cb4cf8bfa5330c75e0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-2910000000-5ddd6e9d4d9716aaf899	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

152949

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

175553

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40168

CRC / DFC (Dictionary of Food Compounds) ID

JRD83-X:MDY05-P

EAFUS ID

1517

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

rw1027971

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.
fruity	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.