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Showing metabocard for 3-phosphonato-D-glyceroyl Phosphate(4-) (HMDB0062758)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2017-03-23 06:07:11 UTC
Update Date2017-12-07 21:36:47 UTC
HMDB IDHMDB0062758
Secondary Accession Numbers
  • HMDB62758
Metabolite Identification
Common Name3-phosphonato-D-glyceroyl Phosphate(4-)
Description3-phosphonato-d-glyceroyl phosphate(4-) is a member of the class of compounds known as acyl monophosphates. Acyl monophosphates are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl. 3-phosphonato-d-glyceroyl phosphate(4-) is soluble (in water) and a moderately acidic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-phosphonato-D-Glyceroyl phosphoric acid(4-)Generator
3-phospho-D-Glyceroyl phosphateHMDB
3-phospho-D-Glyceroyl phosphoric acidHMDB
3-phosphonato-D-Glyceroyl phosphate tetraanionHMDB
3-phosphonato-D-Glyceroyl phosphoric acid tetraanionHMDB
Chemical FormulaC3H4O10P2
Average Molecular Weight262.005
Monoisotopic Molecular Weight261.930164644
IUPAC Name{[(2R)-2-hydroxy-3-(phosphonooxy)propanoyl]oxy}phosphonate
Traditional Name[(2R)-2-hydroxy-3-(phosphonooxy)propanoyl]oxyphosphonate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1
InChI KeyLJQLQCAXBUHEAZ-UWTATZPHSA-J
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyl monophosphates. These are organic compounds containing a monophosphate linked to an acyl group. They have the general structure R-CO-P(O)(O)OH, R=H or organyl.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentAcyl monophosphates
Alternative Parents
Substituents
  • Acyl monophosphate
  • Glyceric_acid
  • Monosaccharide
  • Alkyl phosphate
  • Carboxylic acid salt
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic salt
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility50.2 g/lALOGPS
LogP-1.25ALOGPS
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logP-2.3ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)1.01ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area182.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity37.93 m³·mol⁻¹ChemAxon
Polarizability17.01 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46878409
PDB IDNot Available
ChEBI ID57604
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available