ContaminantDB: 3-phospho-hydroxypyruvate

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:46:55 UTC

Update Date

2016-11-09 01:22:35 UTC

Accession Number

CHEM041997

Identification

Common Name

3-phospho-hydroxypyruvate

Class

Small Molecule

Description

A carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Phosphohydroxypyruvate	ChEBI
3-Phosphonooxypyruvate	ChEBI
3-Phosphooxypyruvate	ChEBI
Phosphohydroxypyruvate	ChEBI
3-Phosphohydroxypyruvic acid	Generator
3-Phosphonooxypyruvic acid	Generator
3-Phosphooxypyruvic acid	Generator
Phosphohydroxypyruvic acid	Generator
3-Phosphonatooxypyruvic acid(3-)	Generator
3-phospho-Hydroxypyruvate	ChEBI
3-phospho-Hydroxypyruvic acid	Generator

Chemical Formula

C₃H₂O₇P

Average Molecular Mass

181.018 g/mol

Monoisotopic Mass

180.954 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-oxo-3-(phosphonatooxy)propanoate

Traditional Name

3-phosphonooxypyruvate

SMILES

[O-]C(=O)C(=O)COP([O-])([O-])=O

InChI Identifier

InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3

InChI Key

LFLUCDOSQPJJBE-UHFFFAOYSA-K

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Glycerone phosphates

Alternative Parents

Substituents

Glycerone phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Keto acid
Alpha-keto acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carboxyalkyl phosphate oxoanion (CHEBI:18110 )
a small molecule (3-P-HYDROXYPYRUVATE )

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	34.1 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-0.87	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	1.02	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	129.62 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.16 m³·mol⁻¹	ChemAxon
Polarizability	11.71 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-3c0b1883f3b4d141080a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-17093fdee75e3147dbd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fv-9400000000-df65e59c12b371fd137a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-e4ddbc45173fa5cb20bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2900000000-12e897477272e87b2a51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-a8ec8745f68241281d12	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304153

FooDB ID

FDB030461

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

3-P-HYDROXYPYRUVATE

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4573923

ChEBI ID

18110

PubChem Compound ID

5460375

Kegg Compound ID

Not Available

YMDB ID

YMDB01061

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-phospho-hydroxypyruvate (CHEM041997)

Structure for CHEM041997: 3-phospho-hydroxypyruvate