2-hydroxy-6-oxo-2,4-heptadienoic acid (PAMDB100024)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100024
Identification
Name: 2-hydroxy-6-oxo-2,4-heptadienoic acid
Description:An α,β-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-hydroxy-6-oxohepta-2,4-dienoic acid
Chemical Formula: C7H8O4
Average Molecular Weight: 156.136
Monoisotopic Molecular Weight: 156.042
InChI Key: HVZGWILTESYJSP-UHFFFAOYSA-N
InChI:InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b3-2+,6-4-
CAS number: Not Available
IUPAC Name:(2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
Traditional IUPAC Name: Not Available
SMILES:CC(=O)/C=C/C=C(/C(=O)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
  • Hydroxy fatty acid
  • Unsaturated fatty acid
  • Fatty acyl
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Enol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass156.1356ChemAxon
logP0.6581ChemAxon
H-bond acceptors4ChemAxon
H-bond donors2ChemAxon
Rotatable bonds3ChemAxon
PSA74.6000ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity38.3586ChemAxon
Atoms19ChemAxon
Rings0ChemAxon
Heavy atoms11ChemAxon
Hydrogen atoms8ChemAxon
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:
    • Fujiwara M, Golovleva LA, Saeki Y, Nozaki M, Hayaishi O. Extradiol cleavage of 3-substituted catechols by an intradiol dioxygenase, pyrocatechase, from a Pseudomonad. J Biol Chem. 1975 Jul 10;250(13):4848-55. Pubmed: 238971
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    MetaCycCPD-8782