2-hydroxy-6-oxo-2,4-heptadienoate (PAMDB100025)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100025
Identification
Name: 2-hydroxy-6-oxo-2,4-heptadienoate
Description:A 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-oxo-2,4-heptadienoic acid, obtained by deprotonation of the carboxy group. Major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 2-hydroxy-6-keto-2,4-heptadienoate
  • 2-hydroxy-6-ketohepta-2,4-dienoate
  • 2-hydroxy-6-oxo-2,4-heptadienoate
Chemical Formula: C7H7O4
Average Molecular Weight: 155.128
Monoisotopic Molecular Weight: 155.034
InChI Key: HVZGWILTESYJSP-UHFFFAOYSA-M
InChI:InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1
CAS number: Not Available
IUPAC Name:2-hydroxy-6-oxohepta-2,4-dienoate
Traditional IUPAC Name: Not Available
SMILES:OC(=CC=CC(=O)C)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
  • Fatty acyl
  • Unsaturated fatty acid
  • Acryloyl-group
  • Enone
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Enolate
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (CPD-8782)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass155.1276ChemAxon
logP-0.6766ChemAxon
H-bond acceptors4ChemAxon
H-bond donors1ChemAxon
Rotatable bonds3ChemAxon
PSA77.4300ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity36.4163ChemAxon
Atoms18ChemAxon
Rings0ChemAxon
Heavy atoms11ChemAxon
Hydrogen atoms7ChemAxon
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