Phosphonate (ECMDB20468) (M2MDB001286)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes (1)Transporters (5)XML
Proteins (6)
Record Information
Version2.0
Creation Date2012-05-31 14:46:26 -0600
Update Date2015-07-07 12:18:24 -0600
Secondary Accession Numbers
  • ECMDB20468
Identification
Name:Phosphonate
DescriptionPhosphonates are one of the three sources of phosphate intake in biological cells (The other two being inorganic phosphate and organophosphate)
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • Dihydridodioxidophosphate(1-)
  • Dihydridodioxidophosphoric acid(1-)
  • Dihydridodioxophosphate(1-)
  • Dihydridodioxophosphoric acid(1-)
  • Diperfluoroalkyl (C6-C12) phosphinate
  • Diperfluoroalkyl (C6-C12) phosphinic acid
  • HOPO
  • Hydrogenphosphite
  • Hydroxidooxidophosphorus
  • Hydroxy-Phosphine oxide
  • Hydroxyphosphanone
  • Hypophosphite
  • Hypophosphorous
  • Hypophosphorous acid
  • Hypophosphorous acid (van)
  • Hypophosphorous acid solution
  • Hypophosphorous acid, phosphinate
  • Hypophosphorous acid, phosphinic acid
  • Hypophosphorus acid
  • Orthophosphorous acid
  • Orthophosphorus acid
  • Perfluoroalkyl (C6-C12) phosphonate
  • Perfluoroalkyl (C6-C12) phosphonic acid
  • Phosphinate
  • Phosphinate, bis(perfluoro-C6-12-alkyl) derivs.
  • Phosphinic acid
  • Phosphinic acid, bis(perfluoro-C6-12-alkyl) derivs.
  • Phosphonate, perfluoro-C6-12-alkyl derivs.
  • Phosphonic acid
  • Phosphonic acid, perfluoro-C6-12-alkyl derivs.
  • Phosphonous acid
  • Phosphonous acid (van)
  • Phosphorous acid
  • Phosphorous acid, ortho
  • Phosphorus acid
  • Phosphorus trihydroxide
  • Trihydroxyphosphine
  • [p(O)oh]
Chemical Formula:HO3P
Weight:Average: 79.9799
Monoisotopic: 79.96633041
InChI Key:UEZVMMHDMIWARA-UHFFFAOYSA-N
InChI:InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)
CAS number:13598-36-2
IUPAC Name:oxophosphinic acid
Traditional IUPAC Name:oxophosphinic acid
SMILES:OP(=O)=O
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
State:Solid
Charge:0
Melting point:~73 °C
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
logP-0.91ChemAxon
pKa (Strongest Acidic)11.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.29 m³·mol⁻¹ChemAxon
Polarizability4.29 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
ADP + Phosphate + 4 Hydrogen ion + Heme + Nickel(2+) + Iron chelate + Taurine + Molybdate + Magnesium + Fe3+ + Potassium + Polyamine + vitamin B12 + Sulfate + glycerol-3-phosphate + Phosphonate + D-Maltose <> Adenosine triphosphate +3 Hydrogen ion + Water
Water + Phosphonate > Hydrogen (gas) + Phosphate
SMPDB Pathways:Not Available
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-e701444caf8c140f7058View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-408a359af20bf71db0c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-408a359af20bf71db0c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-408a359af20bf71db0c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-b06875719593bee60cd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-b06875719593bee60cd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-b06875719593bee60cd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-9bf8d71fcf21f56edb86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-9bf8d71fcf21f56edb86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-6f861efe8151f95e430eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fView in MoNA
References
References:
  • Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. Pubmed: 22080510
  • Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. Pubmed: 21097882
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID16215
HMDB IDHMDB0254505
Pubchem Compound ID6326969
Kegg IDC06701
ChemSpider ID2341689
Wikipedia IDNot Available
BioCyc IDPHOSPHONATE
EcoCyc IDPHOSPHONATE

Enzymes

Protein Details
1. Alkaline phosphatase
General function:
Involved in catalytic activity
Specific function:
A phosphate monoester + H(2)O = an alcohol + phosphate
Gene Name:
phoA
Uniprot ID:
P00634
Molecular weight:
49438
Reactions
A phosphate monoester + H(2)O = an alcohol + phosphate.

Transporters

Protein Details
1. Putative phosphonates transport system permease protein phnE
General function:
Involved in transporter activity
Specific function:
Part of the binding-protein-dependent transport system for phosphonates; probably responsible for the translocation of the substrate across the membrane
Gene Name:
phnE
Uniprot ID:
P16683
Molecular weight:
28383
Protein Details
2. Outer membrane protein N
General function:
Involved in transporter activity
Specific function:
Non-specific porin
Gene Name:
ompN
Uniprot ID:
P77747
Molecular weight:
41220
Protein Details
3. Outer membrane pore protein E
General function:
Involved in transporter activity
Specific function:
Uptake of inorganic phosphate, phosphorylated compounds, and some other negatively charged solutes
Gene Name:
phoE
Uniprot ID:
P02932
Molecular weight:
38922
Protein Details
4. Outer membrane protein F
General function:
Involved in transporter activity
Specific function:
OmpF is a porin that forms passive diffusion pores which allow small molecular weight hydrophilic materials across the outer membrane. It is also a receptor for the bacteriophage T2
Gene Name:
ompF
Uniprot ID:
P02931
Molecular weight:
39333
Protein Details
5. Outer membrane protein C
General function:
Involved in transporter activity
Specific function:
Forms passive diffusion pores which allow small molecular weight hydrophilic materials across the outer membrane
Gene Name:
ompC
Uniprot ID:
P06996
Molecular weight:
40368