Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110004
Identification
Name: 2-keto-4-hydroxypimelate
Description:A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoheptanedioic acid.
Structure
Thumb
Synonyms:
  • 4-hydroxy-2-ketoheptane-1,7-dioate
  • 2-oxo-4-hydroxyhepta-1,7-dioate
  • 4-hydroxy-2-oxo-heptanedioate
  • 4-hydroxy-2-ketopimelate
Chemical Formula: C7H8O6
Average Molecular Weight: 188.14
Monoisotopic Molecular Weight: 190.0477380536
InChI Key: HNOAJOYERZTSNK-UHFFFAOYSA-L
InChI: InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2
CAS number: Not Available
IUPAC Name:4-hydroxy-2-oxoheptanedioate
Traditional IUPAC Name: Not Available
SMILES:C(CCC(CC(C([O-])=O)=O)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
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • dicarboxylic acid dianion (CHEBI:73036)
  • a small molecule (CPD-804)
Physical Properties
State: Not Available
Charge:-2
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight188.135 g/molPubChem
XLogP3-AA0.1 PubChem
Hydrogen Bond Donor Count1 PubChem
Hydrogen Bond Acceptor Count6 PubChem
Rotatable Bond Count4 PubChem
Exact Mass188.032 g/molPubChem
Monoisotopic Mass188.032 g/molPubChem
Topological Polar Surface Area118 A^2PubChem
Heavy Atom Count13 PubChem
Formal Charge-2 PubChem
Complexity210 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count1 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:
  • Rea D, Fülöp V, Bugg TD, Roper DI (2007)Structure and mechanism of HpcH: a metal ion dependent class II aldolase from the homoprotocatechuate degradation pathway of Escherichia coli. Journal of molecular biology 373, Pubmed: 17881002
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI73036
ChemSpider19951289
KEGGC05601
PubChem23615324