Showing metabocard for Phosphonoacetate (BMDB0004110)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:07:57 UTC
Update Date2020-05-11 20:03:22 UTC
BMDB IDBMDB0004110
Secondary Accession Numbers
  • BMDB04110
Metabolite Identification
Common NamePhosphonoacetate
DescriptionPhosphonoacetate, also known as fosfonet, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Phosphonoacetate exists in all living organisms, ranging from bacteria to humans. Based on a literature review a small amount of articles have been published on Phosphonoacetate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
FosfonetChEBI
Phosphonoacetic acidKegg
CarboxymethanephosphonateHMDB
Carboxymethanephosphonic acidHMDB
Disodium carboxymethylphosphonateHMDB
Disodium phosphonoacetateHMDB, MeSH
Disodium phosphonoacetate monohydrateHMDB
Fosfonet sodiumHMDB, MeSH
FosfonoacetateHMDB
Fosfonoacetic acidHMDB
Lopac-P-6909HMDB
PAEHMDB
PhosphonacetateHMDB
Phosphonacetic acidHMDB, MeSH
PPAHMDB
Acid, phosphonoaceticMeSH, HMDB
Phosphonoacetate, disodiumMeSH, HMDB
Sodium, fosfonetMeSH, HMDB
Acid, phosphonaceticMeSH, HMDB
PhosphonoacetateChEBI
Chemical FormulaC2H5O5P
Average Molecular Weight140.0319
Monoisotopic Molecular Weight139.987459782
IUPAC Name2-phosphonoacetic acid
Traditional Namephosphonoacetic acid
CAS Registry Number4408-78-0
SMILES
OC(=O)CP(O)(O)=O
InChI Identifier
InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
InChI KeyXUYJLQHKOGNDPB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point143 - 146 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility392 mg/mL at 0 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-1.6ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)1.64ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.63 m³·mol⁻¹ChemAxon
Polarizability9.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Fibroblasts
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FibroblastsExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0004110
DrugBank IDDB02823
Phenol Explorer Compound IDNot Available
FooDB IDFDB023313
KNApSAcK IDNot Available
Chemspider ID531
KEGG Compound IDC05682
BioCyc IDCPD-764
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID7018
PubChem Compound546
PDB IDPAE
ChEBI ID15732
References
Synthesis ReferenceDellinger Douglas J; Sheehan David M; Christensen Nanna K; Lindberg James G; Caruthers Marvin H Solid-phase chemical synthesis of phosphonoacetate and thiophosphonoacetate oligodeoxynucleotides. Journal of the American Chemical Society (2003), 125(4), 940-50.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available