Np mrd loader

Record Information
Version2.0
Created at2022-09-12 00:55:27 UTC
Updated at2022-09-12 00:55:27 UTC
NP-MRD IDNP0322252
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-keto-3-deoxy-6-p-gluconate
Description4,5-Dihydroxy-2-oxo-6-(phosphonooxy)hexanoic acid 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. Based on a literature review very few articles have been published on 4,5-dihydroxy-2-oxo-6-(phosphonooxy)hexanoic acid.
Structure
Thumb
Synonyms
ValueSource
4,5-Dihydroxy-2-oxo-6-(phosphonooxy)hexanoateGenerator
Chemical FormulaC6H11O9P
Average Mass258.1190 Da
Monoisotopic Mass258.01407 Da
IUPAC Name4,5-dihydroxy-2-oxo-6-(phosphonooxy)hexanoic acid
Traditional Name2-keto-3-deoxy-6-P-gluconate
CAS Registry NumberNot Available
SMILES
OC(COP(O)(O)=O)C(O)CC(=O)C(O)=O
InChI Identifier
InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)
InChI KeyOVPRPPOVAXRCED-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Monoalkyl phosphate
  • Alpha-keto acid
  • Beta-hydroxy ketone
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Alpha-hydroxy ketone
  • Ketone
  • 1,2-diol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.59 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.19 m³·mol⁻¹ChemAxon
Polarizability20.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID45
KEGG Compound IDC04442
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]