ContaminantDB: beta-Glycerophosphoric acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:46:39 UTC

Update Date

2016-11-09 01:21:19 UTC

Accession Number

CHEM035450

Identification

Common Name

beta-Glycerophosphoric acid

Class

Small Molecule

Description

A glycerol monophosphate having the phosphate group at the 2-position.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1,2,3-Propanetriol, 2-(dihydrogen phosphate)	ChEBI
1,3-Hydroxy-2-propyl dihydrogen phosphate	ChEBI
2-Glycerophosphate	ChEBI
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphATE	ChEBI
beta-Glycerophosphate	ChEBI
1,2,3-Propanetriol, 2-(dihydrogen phosphoric acid)	Generator
1,3-Hydroxy-2-propyl dihydrogen phosphoric acid	Generator
2-Glycerophosphoric acid	Generator
2-HYDROXY-1-(hydroxymethyl)ethyl dihydrogen phosphoric acid	Generator
b-Glycerophosphate	Generator
b-Glycerophosphoric acid	Generator
Β-glycerophosphate	Generator
Β-glycerophosphoric acid	Generator
Glycerol 2-phosphate	MeSH
beta-Glycerol phosphate	MeSH
beta-Glycerophosphoric acid, calcium salt	MeSH
beta-Glycerophosphoric acid, calcium salt (1:1)	MeSH
beta-Glycerophosphoric acid, disodium salt	MeSH
beta-Glycerophosphoric acid, iron salt	MeSH
beta-Glycerophosphoric acid, iron(3+) salt(3:2)	MeSH
beta-Glycerophosphoric acid, sodium salt	MeSH
beta-Glycerophosphorate	HMDB
Glycerol-2-phosphate	HMDB
beta-Glycerophosphoric acid	ChEBI
Glycerol 2-phosphoric acid	Generator, HMDB
BGA	HMDB
Dihydrogen beta-glycerophosphate	HMDB
Dihydrogen β-glycerophosphate	HMDB
beta-Glyceryl phosphate	HMDB
β-Glyceryl phosphate	HMDB
Glycerol-2-phosphoric acid	Generator

Chemical Formula

C₃H₉O₆P

Average Molecular Mass

172.074 g/mol

Monoisotopic Mass

172.014 g/mol

CAS Registry Number

17181-54-3

IUPAC Name

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

Traditional Name

β-glycerophosphorate

SMILES

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

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0gvp-1792000000-c48ad0477aac597f9e48	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0gwe-0981000000-ffc7c737ad151bab34f4	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0gvp-1792000000-c48ad0477aac597f9e48	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0gvn-0971000000-02ef7a6a93f26d18e2e9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-f3b980cd6beaf038fb5c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0gi0-5930000000-043db2c19de48a1a22ad	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004i-9200000000-494acb690fc0f406808a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-4944c6b0c8f6d1d30e93	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-178dacbbcce6f01b32e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-0d15a9e9ccd8f0340deb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-0ea1a0eba5ca2510e52a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-9b83578d72246c176ae2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9100000000-44e85363da094bc39958	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-e6b7983e77544a2cf2de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-5d410b074c244fb15b59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-814132cc0e794598b88a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-415393e808bbb4c6847c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9200000000-a6921adb8e95e92d8015	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1391ae42d78e238c7378	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-9100000000-b7bb3126c390b73c7eb1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-9200000000-a2e1932c879b8360e2a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-eaf5bd1508ba8779087f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00ba-9100000000-767830ab29256b7438a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9300000000-ea2a52269bc5d4ed4c52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-6692d72b52d1a7b9adee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-5900000000-6fc5f19f68de2c6954f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9300000000-ff45373c539658924e8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-3c7e37432300e646a900	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9100000000-e8c9470a4d96519f535a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-a5e502a2627af2048a1f	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum