2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (PAMDB100055)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100055
Identification
Name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
Description:Penta-2,4-dienoic acid in which the hydrogen at position 2 is substituted by hydroxy and one of the hydrogens at position 5 is substituted by a benzoyl group. It is a metabolic product of biphenyl from Pseudomonas putida.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2,6-Dioxo-6-phenylhexa-3-enoate
  • 2-hydroxy-6-oxo-6-phenyl-2,4-hexadienoic acid
  • 2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate
  • HDPA
  • HOPDA
Chemical Formula: C12H10O4
Average Molecular Weight: 218.2054
Monoisotopic Molecular Weight: 218.058
InChI Key: RDRDHXDYMGUCKE-UHFFFAOYSA-N
InChI:InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)
CAS number: Not Available
IUPAC Name:2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
Traditional IUPAC Name: Not Available
SMILES:[H]C(=CC(=O)c1ccccc1)C=C(O)C(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Keto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct Parent Medium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Benzoyl
  • Aryl ketone
  • Hydroxy fatty acid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Unsaturated fatty acid
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Enone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Enol
  • Carboxylic acid
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
  • enone, alpha,beta-unsaturated monocarboxylic acid, aromatic ketone, enol, 6-oxo monocarboxylic acid, 2-hydroxy monocarboxylic acid (CHEBI:17820)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass218.2046ChemAxon
logP1.9520ChemAxon
H-bond acceptors4ChemAxon
H-bond donors2ChemAxon
Rotatable bonds4ChemAxon
PSA74.6000ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity58.2601ChemAxon
Atoms26ChemAxon
Rings1ChemAxon
Heavy atoms16ChemAxon
Hydrogen atoms10ChemAxon
Heteroatoms4ChemAxon
N/O atoms4ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds2ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds2ChemAxon
Undefined stereo double bonds 0ChemAxon
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
    KEGG COMPOUNDC01273