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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:52:04 UTC
Update Date2018-05-16 23:44:04 UTC
HMDB IDHMDB0062628
Secondary Accession Numbers
  • HMDB62628
Metabolite Identification
Common Name6-O-phosphonato-D-glucono-1,5-lactone(2-)
Description6-O-Phosphonato-D-glucono-1,5-lactone(2-), also known as 6-PGDL or 6-phosphonoglucono-delta-lactone, 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. 6-O-Phosphonato-D-glucono-1,5-lactone(2-) is soluble (in water) and a moderately acidic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
6-O-Phosphonato-D-glucono-1,5-lactone dianionHMDB
6-PGDLHMDB
6-Phospho-D-glucono-1,5-lactoneHMDB
6-Phosphonoglucono-delta-lactoneHMDB
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphateHMDB
[(2R,3S,4S,5R)-3,4,5-Trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl phosphoric acidHMDB
Chemical FormulaC6H11O9P
Average Molecular Weight258.119
Monoisotopic Molecular Weight258.014068932
IUPAC Name[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]phosphonic acid
Traditional Name6-phosphogluconolactone
CAS Registry NumberNot Available
SMILES
OC1C(O)C(COP(O)(O)=O)OC(=O)C1O
InChI Identifier
InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)
InChI KeyIJOJIVNDFQSGAB-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexose phosphates
Alternative Parents
Substituents
  • Hexose phosphate
  • Gluconolactone
  • Monosaccharide phosphate
  • Delta valerolactone
  • Delta_valerolactone
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility74.4 g/lALOGPS
LogP-1.79ALOGPS
Predicted Properties
PropertyValueSource
logP-2ALOGPS
logP-2.9ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)1.3ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.65 m³·mol⁻¹ChemAxon
Polarizability20.21 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID580
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound600
PDB IDNot Available
ChEBI ID57955
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available