2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid (PAMDB100033)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100033
Identification
Name: 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid
Description:A carbohydrate sulfonate that is 3-deoxy-D-erythro-hex-2-ulosonic acid in which the hydroxy group at position 6 is replaced by a sulfo group.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:Not Available
Chemical Formula: C6H10O8S
Average Molecular Weight: 242.205
Monoisotopic Molecular Weight: 242.01
InChI Key: COLOZALSGXIPJV-WVZVXSGGSA-N
InChI:InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/t3-,5+/m0/s1
CAS number: Not Available
IUPAC Name:3,6-dideoxy-6-sulfo-D-erythro-hex-2-ulosonic acid
Traditional IUPAC Name: Not Available
SMILES:C(C(C[C@@H]([C@@H](CS(O)(=O)=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
  • Hydroxy fatty acid
  • Thia fatty acid
  • Alpha-keto acid
  • Fatty acyl
  • Beta-hydroxy ketone
  • Alpha-hydroxy ketone
  • Alkanesulfonic acid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • 1,2-diol
  • Secondary alcohol
  • Ketone
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Organosulfur compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass242.2061ChemAxon
logP-1.2794ChemAxon
H-bond acceptors8ChemAxon
H-bond donors4ChemAxon
Rotatable bonds6ChemAxon
PSA157.5800ChemAxon
RO5 violations0ChemAxon
RO3 violations4ChemAxon
Refractivity45.7872ChemAxon
Atoms25ChemAxon
Rings0ChemAxon
Heavy atoms15ChemAxon
Hydrogen atoms10ChemAxon
Heteroatoms9ChemAxon
N/O atoms8ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers2ChemAxon
R/S chiral centers2ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Felux AK, Spiteller D, Klebensberger J, Schleheck D. Entner-Doudoroff pathway for sulfoquinovose degradation in Pseudomonas putida SQ1. Proc Natl Acad Sci U S A. 2015 Aug 4;112(31):E4298-305. Jul 20. Pubmed: 26195800
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    MetaCycCPD-18483