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Record Information
Version4.0
Creation Date2005-11-16 15:48:42 UTC
Update Date2017-09-21 18:21:33 UTC
HMDB IDHMDB0001376
Secondary Accession Numbers
  • HMDB01376
StatusExpected but not Quantified
Metabolite Identification
Common Name2-Keto-3-deoxy-6-phosphogluconic acid
Description2-Keto-3-deoxy-6-phosphogluconic acid is a substrate for Fructose-bisphosphate aldolase A.
Structure
Thumb
Synonyms
ValueSource
2-dehydro-3-Deoxy-6-phospho-D-gluconateChEBI
2-dehydro-3-Deoxy-D-gluconate 6-phosphateChEBI
2-keto-3-Deoxy-6-phosphogluconateChEBI
3-Deoxy-D-erythro-hex-2-ulosonic acid 6-phosphateChEBI
6-phospho-2-dehydro-3-Deoxy-D-gluconateChEBI
KDPG IntermediateChEBI
2-dehydro-3-Deoxy-6-phospho-D-gluconic acidGenerator
2-dehydro-3-Deoxy-D-gluconic acid 6-phosphoric acidGenerator
3-Deoxy-D-erythro-hex-2-ulosonate 6-phosphateGenerator
3-Deoxy-D-erythro-hex-2-ulosonic acid 6-phosphoric acidGenerator
6-phospho-2-dehydro-3-Deoxy-D-gluconic acidGenerator
KDPG Intermediic acidGenerator
2-dehydro-3-Deoxy-D-gluconate-6-phosphateHMDB
2-keto-3-Deoxy-6-P-gluconateHMDB
2-keto-3-Deoxy-6-phospho-gluconateHMDB
2-keto-3-Deoxygluconate-6-PHMDB
6-P-2-K-3-deo-GluconateHMDB
6-phospho-2-dehydro-3-DeoxygluconateHMDB
6-phospho-2-keto-3-DeoxygluconateHMDB
Chemical FormulaC6H11O9P
Average Molecular Weight258.1199
Monoisotopic Molecular Weight258.014068462
IUPAC Name(4S,5R)-4,5-dihydroxy-2-oxo-6-(phosphonooxy)hexanoic acid
Traditional Namekdpg intermediate
CAS Registry Number27244-54-8
SMILES
O[C@H](COP(O)(O)=O)[C@@H](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)/t3-,5+/m0/s1
InChI KeyOVPRPPOVAXRCED-WVZVXSGGSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassKeto 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 Descriptors
Ontology
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility14.3 mg/mLALOGPS
logP-2.4ALOGPS
logP-1.9ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.59 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity47.19 m3·mol-1ChemAxon
Polarizability20.17 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-1490000000-ea0f4bddcb2b9a63fa4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vy-6940000000-6658b367949c0aff033cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0076-9700000000-5dfc9ad3d3a20de41780View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-8290000000-46b63c8be3e78b565ecdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9100000000-969c103f10917fe5078aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-6b6797b8569981c766a4View in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB022588
KNApSAcK IDNot Available
Chemspider ID2338483
KEGG Compound IDC04442
BioCyc ID2-KETO-3-DEOXY-6-P-GLUCONATE
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB0001376
METLIN ID6202
PubChem Compound3080745
PDB IDNot Available
ChEBI ID15925
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available