Showing metabocard for 3-Hydroxyphenylpyruvic acid (BMDB0011663)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:22:31 UTC
Update Date2020-04-22 15:45:50 UTC
BMDB IDBMDB0011663
Secondary Accession Numbers
  • BMDB11663
Metabolite Identification
Common Name3-Hydroxyphenylpyruvic acid
Description3-Hydroxyphenylpyruvic acid belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. Based on a literature review very few articles have been published on 3-Hydroxyphenylpyruvic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3-Hydroxyphenyl)pyruvic acidChEBI
3-(3-Hydroxyphenyl)pyruvic acidChEBI
m-Hydroxyphenylpyruvic acidChEBI
(3-Hydroxyphenyl)pyruvateGenerator
3-(3-Hydroxyphenyl)pyruvateGenerator
m-HydroxyphenylpyruvateGenerator
3-HydroxyphenylpyruvateGenerator
3-HPPAHMDB
HPPAHMDB
3-(3-Hydroxyphenyl)-2-oxopropanoateGenerator, HMDB
Chemical FormulaC9H8O4
Average Molecular Weight180.1574
Monoisotopic Molecular Weight180.042258744
IUPAC Name3-(3-hydroxyphenyl)-2-oxopropanoic acid
Traditional Name3-(3-hydroxyphenyl)-2-oxopropanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(=O)CC1=CC(O)=CC=C1
InChI Identifier
InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
InChI KeyPNYWALDMLUDDTA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpyruvic acid derivatives
Direct ParentPhenylpyruvic acid derivatives
Alternative Parents
Substituents
  • Phenylpyruvate
  • 3-phenylpropanoic-acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alpha-keto acid
  • Keto acid
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.12ALOGPS
logP1.6ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.69 m³·mol⁻¹ChemAxon
Polarizability16.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011663
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028354
KNApSAcK IDNot Available
Chemspider ID4476924
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Hydroxyphenylpyruvic acid
METLIN IDNot Available
PubChem Compound5318321
PDB IDNot Available
ChEBI ID167870
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available