Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110022
Identification
Name: 6-phospho-2-dehydro-D-gluconate
Description:Not Available
Structure
Thumb
Synonyms:
  • 2-Dehydro-D-gluconate 6-phosphate
  • 2-keto-6-phosphogluconate
Chemical Formula: C6H8O10P
Average Molecular Weight: 271.1
Monoisotopic Molecular Weight: 274.0089830841
InChI Key: ZKUSPPOKDDRMIU-JJYYJPOSSA-K
InChI: InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1
CAS number: Not Available
IUPAC Name:6-O-phosphonato-D-arabino-hex-2-ulosonate
Traditional IUPAC Name: Not Available
SMILES:C(OP([O-])(=O)[O-])C(C(C(C(C([O-])=O)=O)O)O)O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
Kingdom Organic compounds
Super ClassOrganic oxygen compounds
Class Organooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct Parent Hexose phosphates
Alternative Parents
Substituents
  • Hexose phosphate
  • Monosaccharide phosphate
  • Medium-chain keto acid
  • Beta-hydroxy acid
  • Acyloin
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Hydroxy acid
  • Keto acid
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (CPD-339)
Physical Properties
State: Not Available
Charge:-3
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
3D Conformer15942886 PubChem
Molecular Weight271.094 g/molPubChem
XLogP3-AA-3.5 PubChem
Hydrogen Bond Donor Count3 PubChem
Hydrogen Bond Acceptor Count10 PubChem
Rotatable Bond Count5 PubChem
Exact Mass270.986 g/molPubChem
Monoisotopic Mass270.986 g/molPubChem
Topological Polar Surface Area190 A^2PubChem
Heavy Atom Count17 PubChem
Formal Charge-3 PubChem
Complexity317 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count3 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:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChEBI20750
ChemSpider13085539
KEGGC01218
PubChem15942886