Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110028
Identification
Name: 2-(4-hydroxyphenyl)-2-oxoacetate
Description:Conjugate base of 4-hydroxyphenylglyoxylic acid.
Structure
Thumb
Synonyms:
  • p-hydroxybenzoylformate
  • 4-hydroxyphenylglyoxylate
  • 4-hydroxybenzoylformate
  • 2-(4-hydroxyphenyl)-2-oxo-acetic acid
Chemical Formula: C8H5O4
Average Molecular Weight: 165.12
Monoisotopic Molecular Weight: 166.026608681
InChI Key: KXFJZKUFXHWWAJ-UHFFFAOYSA-M
InChI: InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1
CAS number: Not Available
IUPAC Name:(4-hydroxyphenyl)(oxo)acetate
Traditional IUPAC Name: Not Available
SMILES:C(C(C1(C=CC(O)=CC=1))=O)(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
Kingdom Organic compounds
Super ClassBenzenoids
Class Benzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct Parent Benzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Aryl ketone
  • Phenoxide
  • Alpha-keto acid
  • Keto acid
  • Alpha-hydroxy ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • 2-oxo monocarboxylic acid anion (CHEBI:58586)
  • a small molecule (CPD-142)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight165.124 g/molPubChem
XLogP3-AA1.6 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count2 PubChem
Exact Mass165.019 g/molPubChem
Monoisotopic Mass165.019 g/molPubChem
Topological Polar Surface Area77.4 A^2PubChem
Heavy Atom Count12 PubChem
Formal Charge-1 PubChem
Complexity191 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI58586
ChemSpider10761071
KEGGC03590
PubChem54720982