Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:21:39 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0062803
Secondary Accession Numbers
  • HMDB62803
Metabolite Identification
Common Name2,3-diketogulonate
Description4,5,6-trihydroxy-2,3-dioxohexanoic acid belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review a small amount of articles have been published on 4,5,6-trihydroxy-2,3-dioxohexanoic acid.
Structure
Data?1563866363
Synonyms
ValueSource
4,5,6-Trihydroxy-2,3-dioxohexanoateGenerator
2,3-Diketogulonic acidGenerator
2,3-Diketo-L-gulonateHMDB
2,3-Diketo-L-gulonic acidHMDB
2,3-Dioxo-L-gulonate(1-)HMDB
2,3-Dioxo-L-gulonicHMDB
2,3-Dioxo-L-gulonic acid(1-)HMDB
Chemical FormulaC6H8O7
Average Molecular Weight192.123
Monoisotopic Molecular Weight192.027002598
IUPAC Name4,5,6-trihydroxy-2,3-dioxohexanoic acid
Traditional Name2,3-dioxo-L-gulonate
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(=O)C(=O)C(O)=O
InChI Identifier
InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)
InChI KeyGJQWCDSAOUMKSE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Medium-chain keto acid
  • Beta-keto acid
  • Sugar acid
  • Acyloin
  • Alpha-keto acid
  • Alpha-diketone
  • Beta-hydroxy ketone
  • Keto acid
  • Monosaccharide
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility140 g/lALOGPS
LogP-1.28ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shamsi FA, Partal A, Sady C, Glomb MA, Nagaraj RH: Immunological evidence for methylglyoxal-derived modifications in vivo. Determination of antigenic epitopes. J Biol Chem. 1998 Mar 20;273(12):6928-36. [PubMed:9506998 ]