Showing Compound beta-Glycerophosphoric acid (FDB023021)

Record Information

Version

1.0

Creation date

2011-09-21 00:23:23 UTC

Update date

2019-11-26 03:21:07 UTC

Primary ID

FDB023021

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

beta-Glycerophosphoric acid

Description

beta-Glycerophosphoric acid, also known as b-glycerophosphate, belongs to the class of organic compounds known as glycerophosphates. Glycerophosphates are compounds containing a glycerol linked to a phosphate group. Based on a literature review a significant number of articles have been published on beta-Glycerophosphoric acid.

CAS Number

17181-54-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1,2,3-Propanetriol, 2-(dihydrogen ate)	ChEBI
1,2,3-Propanetriol, 2-(dihydrogen ic acid)	Generator
1,2,3-Propanetriol, 2-(dihydrogen phosphate)	ChEBI
1,2,3-Propanetriol, 2-(dihydrogen phosphoric acid)	Generator
1,3-Hydroxy-2-propyl dihydrogen ate	ChEBI
1,3-Hydroxy-2-propyl dihydrogen ic acid	Generator
1,3-Hydroxy-2-propyl dihydrogen phosphate	ChEBI
1,3-Hydroxy-2-propyl dihydrogen phosphoric acid	Generator
2-glyceroate	ChEBI
2-glyceroic acid	Generator

Showing 1 to 10 of 51 entries

Predicted Properties

Property	Value	Source
Water Solubility	30.7 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	1.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.39 m³·mol⁻¹	ChemAxon
Polarizability	13.29 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

C3H9O6P

IUPAC name

[(1,3-dihydroxypropan-2-yl)oxy]phosphonic acid

InChI Identifier

InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)

InChI Key

DHCLVCXQIBBOPH-UHFFFAOYSA-N

Isomeric SMILES

OCC(CO)OP(O)(O)=O

Average Molecular Weight

172.0737

Monoisotopic Molecular Weight

172.013674532

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-2-phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycerol monophosphate (CHEBI:17270 )

Ontology

Physiological effect

Organoleptic effect:

Touch:

Smooth

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological location:

Subcellular:

Biofluid and excreta:

Blood

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Industrial application:

Food and nutrition:

Pharmaceutical industry:

Pharmaceutical

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
GC-MS	beta-Glycerophosphoric acid, 4 TMS, GC-MS Spectrum	splash10-0gvp-1792000000-c48ad0477aac597f9e48	Spectrum
GC-MS	beta-Glycerophosphoric acid, non-derivatized, GC-MS Spectrum	splash10-0gwe-0981000000-ffc7c737ad151bab34f4	Spectrum
GC-MS	beta-Glycerophosphoric acid, non-derivatized, GC-MS Spectrum	splash10-0gvp-1792000000-c48ad0477aac597f9e48	Spectrum
GC-MS	beta-Glycerophosphoric acid, non-derivatized, GC-MS Spectrum	splash10-0gvn-0971000000-02ef7a6a93f26d18e2e9	Spectrum
Predicted GC-MS	beta-Glycerophosphoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9100000000-f3b980cd6beaf038fb5c	Spectrum
Predicted GC-MS	beta-Glycerophosphoric acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0gi0-5930000000-043db2c19de48a1a22ad	Spectrum
Predicted GC-MS	beta-Glycerophosphoric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004i-9200000000-494acb690fc0f406808a	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-4944c6b0c8f6d1d30e93	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-178dacbbcce6f01b32e4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-0d15a9e9ccd8f0340deb	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-0ea1a0eba5ca2510e52a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-9b83578d72246c176ae2	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9100000000-44e85363da094bc39958	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-e6b7983e77544a2cf2de	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-5d410b074c244fb15b59	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-814132cc0e794598b88a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-415393e808bbb4c6847c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9200000000-a6921adb8e95e92d8015	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1391ae42d78e238c7378	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-9100000000-b7bb3126c390b73c7eb1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-9200000000-a2e1932c879b8360e2a5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-eaf5bd1508ba8779087f	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ba-9100000000-767830ab29256b7438a7	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9300000000-ea2a52269bc5d4ed4c52	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-6692d72b52d1a7b9adee	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-5900000000-6fc5f19f68de2c6954f8	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300000000-ff45373c539658924e8c	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3c7e37432300e646a900	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9100000000-e8c9470a4d96519f535a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB01779

HMDB ID

HMDB02520

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

G2H

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 beta-Glycerophosphoric acid (FDB023021)

Structure for FDB023021 (beta-Glycerophosphoric acid)