Showing Compound Glyceryl palmitostearate (FDB009516)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:37 UTC

Update date

2018-05-28 23:24:05 UTC

Primary ID

FDB009516

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Glyceryl palmitostearate

Description

Glyceryl palmitostearate belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Glyceryl palmitostearate is a weakly acidic compound (based on its pKa).

CAS Number

8067-32-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2,3-Propanetriol hexadecanoate octadecanoate	HMDB
Glyceryl palmitostearate	MeSH
Glyceryl palmitostearic acid	Generator
Hexadecanoate	Not Available
octadecanoate	Not Available
Precirol	HMDB, MeSH
Precirol ato 5	MeSH
propane-1,2,3-triol	Not Available

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
logP	7.15	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	86.29 m³·mol⁻¹	ChemAxon
Polarizability	38.64 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

C37H76O7

IUPAC name

hexadecanoic acid; octadecanoic acid; propane-1,2,3-triol

InChI Identifier

InChI=1S/C18H36O2.C16H32O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);3-6H,1-2H2

InChI Key

FETSQPAGYOVAQU-UHFFFAOYSA-N

Isomeric SMILES

OCC(O)CO.CCCCCCCCCCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O

Average Molecular Weight

632.9951

Monoisotopic Molecular Weight

632.559104786

Classification

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Straight chain fatty acid
Sugar alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

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 palmitostearate, TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0q4u-9280000000-1487e8921bcecbde6458	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000009000-94bb1ed05a7249763221	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000009000-94bb1ed05a7249763221	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000009000-94bb1ed05a7249763221	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000009000-7091adb2334a96b6e506	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000009000-7091adb2334a96b6e506	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000009000-7091adb2334a96b6e506	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

102694

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

114690

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32300

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1523

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

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Glyceryl palmitostearate (FDB009516)

Structure for FDB009516 (Glyceryl palmitostearate)