Record Information
Version1.0
Creation date2011-09-21 00:13:01 UTC
Update date2015-07-21 06:57:10 UTC
Primary IDFDB022377
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhosphohydroxypyruvic acid
DescriptionPhosphohydroxypyruvic acid, also known as 3-phosphooxypyruvate or hydroxypyruvic acid phosphate, 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. Phosphohydroxypyruvic acid is a moderately acidic compound (based on its pKa). Phosphohydroxypyruvic acid exists in all living species, ranging from bacteria to humans.
CAS Number3913-50-6
Structure
Thumb
Synonyms
SynonymSource
3-Phosphohydroxypyruvic acidChEBI
Hydroxypyruvic acid phosphateChEBI
3-Phosphonooxypyruvic acidKegg
3-PhosphohydroxypyruvateKegg
3-PhosphooxypyruvateKegg
Hydroxypyruvate phosphateGenerator
Hydroxypyruvic acid phosphoric acidGenerator
3-PhosphonooxypyruvateGenerator
3-Phosphooxypyruvic acidGenerator
PhosphohydroxypyruvateGenerator
2-oxo-3-(Phosphonooxy)-propanoateHMDB
2-oxo-3-(Phosphonooxy)-propanoic acidHMDB
3-PhosphonatooxypyruvateHMDB
2-oxo-3-(Onooxy)-propanoateHMDB
2-oxo-3-(Onooxy)-propanoic acidHMDB
2-oxo-3-(phosphonooxy)-Propanoatehmdb
2-oxo-3-(phosphonooxy)-Propanoic acidhmdb
3-OhydroxypyruvateGenerator
3-Ohydroxypyruvic acidChEBI
3-OnatooxypyruvateHMDB
3-OnooxypyruvateGenerator
3-Onooxypyruvic acidChEBI
Hydroxypyruvate ateGenerator
Hydroxypyruvic acid ateChEBI
Hydroxypyruvic acid ic acidGenerator
OhydroxypyruvateGenerator
Ohydroxypyruvic acidChEBI
phosphohydroxypyruvic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility13.4 g/LALOGPS
logP-1.8ALOGPS
logP-0.87ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.02ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.56 m³·mol⁻¹ChemAxon
Polarizability12.69 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H5O7P
IUPAC name2-oxo-3-(phosphonooxy)propanoic acid
InChI IdentifierInChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
InChI KeyLFLUCDOSQPJJBE-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C(=O)COP(O)(O)=O
Average Molecular Weight184.0414
Monoisotopic Molecular Weight183.977289026
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentGlycerone phosphates
Alternative Parents
Substituents
  • Glycerone phosphate
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Monosaccharide
  • Keto acid
  • Alpha-keto acid
  • Alpha-hydroxy ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-33ff06735f8214248ea3JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-9510000000-f67b2feb11cbb37fdf47JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-4411ba8f6713e6b68f94JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00s9-0900000000-457227604cff5cdecb73JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g0-6900000000-5ced177e050ba3272f0fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-003r-3900000000-22820af5ec79da81207bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9300000000-0127ef53c9426c592779JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-4ba77bd112070310c576JSpectraViewer
ChemSpider ID103
ChEMBL IDNot Available
KEGG Compound IDC03232
Pubchem Compound ID105
Pubchem Substance IDNot Available
ChEBI ID30933
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01024
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID41453
KNApSAcK IDNot Available
HET IDHPV
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPhosphohydroxypyruvic acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Phosphoserine aminotransferasePSAT1Q9Y617
Pathways
NameSMPDB LinkKEGG Link
Glycine and Serine MetabolismSMP00004 map00260
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference