Showing Compound (±)-Glycerol 1-monophosphate Mg salt (1:1) (FDB020093)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:47 UTC

Update date

2015-07-21 06:42:24 UTC

Primary ID

FDB020093

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(±)-Glycerol 1-monophosphate Mg salt (1:1)

Description

(±)-Glycerol 1-monophosphate Mg salt (1:1) belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group (±)-Glycerol 1-monophosphate Mg salt (1:1) is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

927-20-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(±)-glycerol 1-monophosphoric acid MG salt (1:1)	Generator
Glycerol, 1-(dihydrogen phosphate), magnesium salt (1:1)	biospider
Magnesium 1,2,3-propanetriol 1-(dihydrogen phosphate) (1:1)	biospider
Magnesium alpha-glycerophosphate	biospider
Magnesium glycerol 1-(dihydrogen phosphate) (1:1)	biospider
Magnesium glycerophosphate	biospider

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	45.2 g/L	ALOGPS
logP	-1	ALOGPS
logP	-2	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	112.88 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	29.15 m³·mol⁻¹	ChemAxon
Polarizability	12.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H7MgO6P

IUPAC name

magnesium(2+) ion 3-(phosphonatooxy)propane-1,2-diol

InChI Identifier

InChI=1S/C3H9O6P.Mg/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2

InChI Key

BHJKUVVFSKEBEX-UHFFFAOYSA-L

Isomeric SMILES

[Mg++].OCC(O)COP([O-])([O-])=O

Average Molecular Weight

194.363

Monoisotopic Molecular Weight

193.983066366

Classification

Description

Belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

Glycerophosphates

Alternative Parents

Substituents

Sn-glycerol-3-phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
1,2-diol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect:

Touch:

Smooth

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Blood

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Biochemical process:

Role

Industrial application:

Food and nutrition:

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 18.54%; H 3.63%; Mg 12.50%; O 49.39%; P 15.94%	DFC
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	(±)-Glycerol 1-monophosphate Mg salt (1:1), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-0900000000-57aa2d1e7f271a06cdb8	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-9954052fbe20c0d0d388	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-9954052fbe20c0d0d388	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-9954052fbe20c0d0d388	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-1e24eb088b2f51d27f5e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-1e24eb088b2f51d27f5e	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-1e24eb088b2f51d27f5e	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13560

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40363

CRC / DFC (Dictionary of Food Compounds) ID

CVS33-I:MKH31-K

EAFUS ID

2082

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 (±)-Glycerol 1-monophosphate Mg salt (1:1) (FDB020093)

Structure for FDB020093 ((±)-Glycerol 1-monophosphate Mg salt (1:1))