Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110408
Identification
Name: (R)-4-hydroxymandelate
Description:Not Available
Structure
Thumb
Synonyms:
  • D-p-hydroxymandelate
  • D-4-hydroxymandelate
Chemical Formula: C8H7O4
Average Molecular Weight: 167.14
Monoisotopic Molecular Weight: 168.0422587452
InChI Key: YHXHKYRQLYQUIH-SSDOTTSWSA-M
InChI: InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1
CAS number: Not Available
IUPAC Name:(2R)-hydroxy(4-hydroxyphenyl)acetate
Traditional IUPAC Name: Not Available
SMILES:C([O-])(=O)C(C1(=CC=C(C=C1)O))O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
Kingdom Organic compounds
Super ClassBenzenoids
Class Phenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent 1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • 2-hydroxy carboxylate, phenols (CHEBI:32804)
  • a small molecule (CPD-106)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight167.14 g/molPubChem
XLogP3-AA1.1 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count4 PubChem
Rotatable Bond Count1 PubChem
Exact Mass167.034 g/molPubChem
Monoisotopic Mass167.034 g/molPubChem
Topological Polar Surface Area80.6 A^2PubChem
Heavy Atom Count12 PubChem
Formal Charge-1 PubChem
Complexity155 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count1 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
ChEBI27996
ChemSpider4573718
KEGGC05343
PubChem5460030