Showing Compound 3-phospho-hydroxypyruvate (FDB030461)

Record Information

Version

1.0

Creation date

2015-05-07 19:18:31 UTC

Update date

2019-11-26 03:21:45 UTC

Primary ID

FDB030461

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-phospho-hydroxypyruvate

Description

3-phosphonatooxypyruvate(3-), also known as phosphohydroxypyruvic acid or 3-P-oh-pyr, is a member of the class of compounds known as glycerone phosphates. Glycerone phosphates are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position. 3-phosphonatooxypyruvate(3-) is soluble (in water) and a moderately acidic compound (based on its pKa). 3-phosphonatooxypyruvate(3-) can be found in a number of food items such as buffalo currant, sour cherry, black mulberry, and rowanberry, which makes 3-phosphonatooxypyruvate(3-) a potential biomarker for the consumption of these food products. 3-phosphonatooxypyruvate(3-) may be a unique S.cerevisiae (yeast) metabolite.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Showing 1 to 10 of 11 entries

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

Chemical Formula

C3H2O7P

IUPAC name

2-oxo-3-(phosphonatooxy)propanoate

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

Isomeric SMILES

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

Average Molecular Weight

181.0175

Monoisotopic Molecular Weight

180.95381393

Classification

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 )

Ontology

No ontology term

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

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-3c0b1883f3b4d141080a	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-17093fdee75e3147dbd0	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fv-9400000000-df65e59c12b371fd137a	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-e4ddbc45173fa5cb20bc	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2900000000-12e897477272e87b2a51	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-a8ec8745f68241281d12	2016-09-12	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

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

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 3-phospho-hydroxypyruvate (FDB030461)

Structure for FDB030461 (3-phospho-hydroxypyruvate)