6-deoxy-6-sulfo-D-gluconic acid (PAMDB100032)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100032
Identification
Name: 6-deoxy-6-sulfo-D-gluconic acid
Description:A carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 6-deoxy-6-sulfogluconic acid
  • 6-deoxy-D-gluconic acid 6-sulfonate
Chemical Formula: C6H12O9S
Average Molecular Weight: 260.22
Monoisotopic Molecular Weight: 260.02
InChI Key: SBCIXDBITAKZCS-SQOUGZDYSA-N
InChI:InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/t2-,3-,4+,5-/m1/s1
CAS number: Not Available
IUPAC Name:6-deoxy-6-sulfo-D-gluconic acid
Traditional IUPAC Name: Not Available
SMILES:C([C@@H]([C@H]([C@@H]([C@@H](CS(O)(=O)=O)O)O)O)O)(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
Kingdom Organic compounds
Super ClassOrganic acids and derivatives
Class Hydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct Parent Medium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Thia fatty acid
  • Alpha-hydroxy acid
  • Fatty acyl
  • Fatty acid
  • Monosaccharide
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • 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
Mass260.2214ChemAxon
logP-2.5168ChemAxon
H-bond acceptors9ChemAxon
H-bond donors6ChemAxon
Rotatable bonds6ChemAxon
PSA180.9700ChemAxon
RO5 violations1ChemAxon
RO3 violations4ChemAxon
Refractivity47.9108ChemAxon
Atoms28ChemAxon
Rings0ChemAxon
Heavy atoms16ChemAxon
Hydrogen atoms12ChemAxon
Heteroatoms10ChemAxon
N/O atoms9ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers4ChemAxon
R/S chiral centers4ChemAxon
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-18482