<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2015-06-04 16:52:06 -0600</creation_date>
  <update_date>2015-08-05 16:22:04 -0600</update_date>
  <accession>ECMDB23829</accession>
  <m2m_id>M2MDB004631</m2m_id>
  <name>Polyphosphate</name>
  <description>The phosphorus oxoanion formed from polyphosphoric acid by proton loss from each of the phosphate units. The major species at pH 7.3.</description>
  <synonyms>
    <synonym>(Phosphate)N</synonym>
    <synonym>(Phosphate)n+1</synonym>
    <synonym>(Phosphate)N-1</synonym>
    <synonym>(Phosphoric acid)N</synonym>
    <synonym>(Phosphoric acid)n+1</synonym>
    <synonym>(Phosphoric acid)N-1</synonym>
    <synonym>Acide triphosphorique</synonym>
    <synonym>Bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus</synonym>
    <synonym>Bis(phosphonooxy)phosphinate</synonym>
    <synonym>Bis(phosphonooxy)phosphinic acid</synonym>
    <synonym>Catena-triphosphate</synonym>
    <synonym>Catena-triphosphoric acid</synonym>
    <synonym>DAD</synonym>
    <synonym>DCT</synonym>
    <synonym>DGT</synonym>
    <synonym>diphosphono Hydrogen phosphate</synonym>
    <synonym>diphosphono Hydrogen phosphoric acid</synonym>
    <synonym>DTP</synonym>
    <synonym>GTP</synonym>
    <synonym>H5P3O10</synonym>
    <synonym>Inorganic open chain tripolyphosphate</synonym>
    <synonym>Inorganic open chain tripolyphosphoric acid</synonym>
    <synonym>Inorganic triphosphate</synonym>
    <synonym>Inorganic triphosphoric acid</synonym>
    <synonym>Polyphosphoric acid</synonym>
    <synonym>Triphospate</synonym>
    <synonym>TRIphosphATE</synonym>
    <synonym>Triphosphate analogs</synonym>
    <synonym>TRIphosphoric acid</synonym>
    <synonym>Triphosphoric acid analogs</synonym>
    <synonym>Triphosphorsaeure</synonym>
    <synonym>Triphospic acid</synonym>
    <synonym>Tripolyphosphate</synonym>
    <synonym>Tripolyphosphoric acid</synonym>
    <synonym>TTP</synonym>
  </synonyms>
  <chemical_formula>H5O10P3</chemical_formula>
  <average_molecular_weight>257.955</average_molecular_weight>
  <monisotopic_moleculate_weight>257.909555916</monisotopic_moleculate_weight>
  <iupac_name>{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid</iupac_name>
  <traditional_iupac>tripolyphosphate</traditional_iupac>
  <cas_registry_number/>
  <smiles>OP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles>
  <inchi>InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)</inchi>
  <inchikey>UNXRWKVEANCORM-UHFFFAOYSA-N</inchikey>
  <state/>
  <cellular_locations>
  </cellular_locations>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>0.89</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphonic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>257.955</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>257.909555916</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OP(O)(=O)OP(O)(=O)OP(O)(O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>H5O10P3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>UNXRWKVEANCORM-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>170.82</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>36.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>14.67</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
    <pathway>
      <name>Oxidative phosphorylation</name>
      <description>The process of oxidative phosphorylation involves multiple interactions of ubiquinone with succinic acid, resulting in a fumaric acid and ubiquinol.

Ubiquinone interacts with succinic acid through a succinate:quinone oxidoreductase resulting in a fumaric acid an ubiquinol. This enzyme has various cofactors, ferroheme b, 2FE-2S, FAD, and 3Fe-4S iron-sulfur cluster. 
Then 2 ubiquinol interact with oxygen and 4 hydrogen ion through a cytochrome bd-I terminal oxidase resulting in a 4 hydrogen ion transferred into the periplasmic space, 2  water returned into the cytoplasm and 2 ubiquinone, which stay in the inner membrane.
The ubiquinone interacts with succinic acid through a succinate:quinone oxidoreductase resulting in a fumaric acid an ubiquinol. 
Then 2 ubiquinol interacts with oxygen and 4 hydrogen ion through a cytochrome bd-II terminal oxidase resulting in a 4 hydrogen ion transferred into the periplasmic space, 2 water returned into the cytoplasm and 2 ubiquinone, which stay in the inner membrane.
The ubiquinone interacts with succinic acid through a succinate:quinone oxidoreductase resulting in a fumaric acid an ubiquinol. 
The 2 ubiquinol interact with oxygen and 8 hydrogen ion through a cytochrome bo terminal oxidase resulting in a 8 hydrogen ion transferred into the periplasmic space, 2 water returned into the cytoplasm and 2 ubiquinone, which stays in the inner membrane.
The ubiquinone then interacts with 5 hydrogen ion through a NADH dependent ubiquinone oxidoreductase I resulting in NAD, hydrogen ion released into the periplasmic space and an ubiquinol.
 The ubiquinol is then processed reacting with oxygen, and 4 hydrogen through a ion cytochrome bd-I terminal oxidase resulting in 4 hydrogen ions released into the periplasmic space, 2 water molecules into the cytoplasm and 2 ubiquinones.
The ubiquinone then interacts with 5 hydrogen ion through a NADH dependent ubiquinone oxidoreductase I resulting in NAD, hydrogen ion released into the periplasmic space and an ubiquinol.
The 2 ubiquinol interact with oxygen and 8 hydrogen ion through a cytochrome bo terminal oxidase resulting in a 8 hydrogen ion transferred into the periplasmic space, 2 water returned into the cytoplasm and 2 ubiquinone, which stays in the inner membrane.
</description>
      <pathwhiz_id>PW000919</pathwhiz_id>
      <kegg_map_id>ec00190</kegg_map_id>
      <subject>Metabolic</subject>
    </pathway>
    <pathway>
      <name>Purine metabolism</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>ec00230</kegg_map_id>
      <subject/>
    </pathway>
    <pathway>
      <name>adenosylcobalamin salvage from cobinamide</name>
      <description>Cobinamide is incorporated from the extracellular space through a transport system into the cytosol. Once inside the cytosol, cobinamide interacts with ATP through a cobinamide adenosyl transferase resulting in the release of a triphosphate and an adenosylcobinamide. The latter compound is then phosphorylated through an ATP-dependent cobinamide kinase resulting in the release of ADP, a hydrogen ion and adenosyl-cobinamide phosphate. This last compound then interacts with GTP and a hydrogen ion through a cobinamide-P guanylyltransferase resulting in the release of a pyrophosphate and an adenosylcobinamide-GDP.

A dimethylbenzimidazole interacts with a nicotinate D-ribonucleotide through a nicotinate-nucleotide dimethylbenzumidazole phosphoribosyltransferase resulting in the release of a nicotinate, a hydrogen ion and an alpha-ribazole 5' phosphate.

The adenosylcobinamide-GDP and the alpha-ribazole 5' phosphate interact together through a cobalamin 5' phosphate synthase resulting in the release of a hydrogen ion, a GMP and Adenosylcobalamin 5'-phosphate. The latter compound then interacts with a water molecule through an adenosylcbalamin 5' phosphate phosphatase resulting in the release of a phosphate and a coenzyme B12.

Likewise a cobalamin molecule can interact with ATP through a cobalamin adenosyltransferase resulting in the release of a triphosphate and a coenzyme B12</description>
      <pathwhiz_id>PW001884</pathwhiz_id>
      <kegg_map_id/>
      <subject>Metabolic</subject>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>3136</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>133951</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>141685</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23885</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23886</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23887</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30683</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30684</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30685</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2437252</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2437253</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2437254</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2529150</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2529151</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2529152</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id>C00404</kegg_id>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
  </general_references>
  <synthesis_reference/>
  <msds_url/>
  <enzymes>
    <enzyme>
      <name>Cob(I)yrinic acid a,c-diamide adenosyltransferase</name>
      <uniprot_id>P0A9H5</uniprot_id>
      <uniprot_name>BTUR_ECOLI</uniprot_name>
      <gene_name>btuR</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0A9H5.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
  </transporters>
  <reactions>
    <reaction_text>Adenosine triphosphate + Polyphosphate &lt;&gt; ADP</reaction_text>
    <kegg_reaction_id>R02184 </kegg_reaction_id>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Polyphosphate + Water &lt;&gt; Phosphate</reaction_text>
    <kegg_reaction_id>R03042 </kegg_reaction_id>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Cobalamin + Adenosine triphosphate + vitamin B12 &gt; coenzyme B12 + Triphosphate + Polyphosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id>PW_R005145</pw_reaction_id>
    <reaction_text>Adenosine triphosphate + Polyphosphate &lt;&gt; ADP</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
