(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate (PAMDB120538)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB120538
Identification
Name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate
Description:A hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • (4S,5S)-4,5-dihydroxy-2,6-diketohexanoate
  • 4-deoxy-L-erythro-hex-5-ulosuronate
Chemical Formula: C6H7O6
Average Molecular Weight: 175.118
Monoisotopic Molecular Weight: 176.03209
InChI Key: IMUGYKFHMJLTOU-WVZVXSGGSA-M
InChI:InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1
CAS number: Not Available
IUPAC Name:(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate
Traditional IUPAC Name: Not Available
SMILES:C(=O)C(C(CC(C([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 aldehyde
  • Beta-hydroxy ketone
  • Monosaccharide
  • Alpha-hydroxyaldehyde
  • 1,2-diol
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Organooxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (CPD-37)
Physical Properties
State: Not Available
Charge:-1
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight175.116 g/molPubChem
XLogP3-AA-1.5 PubChem
Hydrogen Bond Donor Count2 PubChem
Hydrogen Bond Acceptor Count6 PubChem
Rotatable Bond Count4 PubChem
Exact Mass175.024 g/molPubChem
Monoisotopic Mass175.024 g/molPubChem
Topological Polar Surface Area115 A^2PubChem
Heavy Atom Count12 PubChem
Formal Charge-1 PubChem
Complexity193 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count2 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:
4-deoxy-β-L-threo-hex-4-enopyranuronose → (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate
(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate + Hydrogen ion + NADH-P-OR-NOP → 2-dehydro-3-deoxy-D-gluconate + NAD-P-OR-NOP
Pathways:
Spectra
Spectra: Not Available
References
References:
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEMSPIDER20015951
CHEBI57442
PUBCHEM21145092
LIGAND-CPDC04471