<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2012-07-30 14:54:53 -0600</creation_date>
  <update_date>2015-06-03 17:20:51 -0600</update_date>
  <accession>ECMDB21197</accession>
  <m2m_id>M2MDB001605</m2m_id>
  <name>D-Allose 6-phosphate</name>
  <description>Allose-6-phosphate is an ester of allose with phosphoric acid,, made in the course of allose metabolism. Allose is an aldohexose sugar. It is a relatively rare monosaccharide. </description>
  <synonyms>
    <synonym>6-O-Phosphono-D-allose</synonym>
    <synonym>A-D-Glucose 6- phosphate</synonym>
    <synonym>a-D-Glucose 6- phosphoric acid</synonym>
    <synonym>a-D-Glucose 6-phosphate</synonym>
    <synonym>a-D-Glucose 6-phosphoric acid</synonym>
    <synonym>a-D-Hexose 6-phosphate</synonym>
    <synonym>a-D-Hexose 6-phosphoric acid</synonym>
    <synonym>Alpha-D-Glucose 6- phosphate</synonym>
    <synonym>alpha-D-Glucose 6- phosphoric acid</synonym>
    <synonym>Alpha-D-Glucose 6-phosphate</synonym>
    <synonym>alpha-D-Glucose 6-phosphoric acid</synonym>
    <synonym>Alpha-D-Hexose 6-phosphate</synonym>
    <synonym>alpha-D-Hexose 6-phosphoric acid</synonym>
    <synonym>D(+)-Glucopyranose 6-phosphate</synonym>
    <synonym>D(+)-Glucopyranose 6-phosphoric acid</synonym>
    <synonym>D-Allose 6-(hydrogen phosphate)</synonym>
    <synonym>D-Allose 6-(hydrogen phosphoric acid)</synonym>
    <synonym>D-Allose 6-phosphate</synonym>
    <synonym>D-Allose 6-phosphoric acid</synonym>
    <synonym>D-Allose-6-P</synonym>
    <synonym>D-Glucose 6-phosphate</synonym>
    <synonym>D-Glucose 6-phosphoric acid</synonym>
    <synonym>D-Glucose-6-dihydrogen phosphate</synonym>
    <synonym>D-Glucose-6-dihydrogen phosphoric acid</synonym>
    <synonym>D-Hexose 6-phosphate</synonym>
    <synonym>D-Hexose 6-phosphoric acid</synonym>
    <synonym>Glucose 6-phosphate</synonym>
    <synonym>Glucose 6-phosphoric acid</synonym>
    <synonym>Glucose-6-phosphate</synonym>
    <synonym>Glucose-6-phosphoric acid</synonym>
    <synonym>Robison ester</synonym>
    <synonym>α-D-Glucose 6- phosphate</synonym>
    <synonym>α-D-Glucose 6- phosphoric acid</synonym>
    <synonym>α-D-Glucose 6-phosphate</synonym>
    <synonym>α-D-Glucose 6-phosphoric acid</synonym>
    <synonym>α-D-Hexose 6-phosphate</synonym>
    <synonym>α-D-Hexose 6-phosphoric acid</synonym>
  </synonyms>
  <chemical_formula>C6H13O9P</chemical_formula>
  <average_molecular_weight>260.1358</average_molecular_weight>
  <monisotopic_moleculate_weight>260.029718526</monisotopic_moleculate_weight>
  <iupac_name>{[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid</iupac_name>
  <traditional_iupac>[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxyphosphonic acid</traditional_iupac>
  <cas_registry_number>56-73-5</cas_registry_number>
  <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O</smiles>
  <inchi>InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1</inchi>
  <inchikey>NBSCHQHZLSJFNQ-IVMDWMLBSA-N</inchikey>
  <state>Liquid</state>
  <cellular_locations>
    <cellular_location>Cytosol</cellular_location>
  </cellular_locations>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-2.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.92</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.14e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-3.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>1.22</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>{[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}phosphonic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>260.1358</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>260.029718526</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C6H13O9P</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>NBSCHQHZLSJFNQ-IVMDWMLBSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>156.91</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>46.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>20.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
    <pathway>
      <name>Fructose and mannose metabolism</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>ec00051</kegg_map_id>
      <subject/>
    </pathway>
    <pathway>
      <name>Microbial metabolism in diverse environments</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>ec01120</kegg_map_id>
      <subject/>
    </pathway>
    <pathway>
      <name>D-allose degradation</name>
      <ecocyc_pathway_id>PWY0-44</ecocyc_pathway_id>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>1084127</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>4352</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305071</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305072</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305073</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305074</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305075</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305076</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305077</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305078</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305079</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305080</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305081</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305082</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305083</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305084</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305085</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305086</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305087</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305088</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305089</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>305090</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25400</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25401</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25402</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>31958</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>31959</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>31960</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB01401</hmdb_id>
  <pubchem_compound_id>208</pubchem_compound_id>
  <chemspider_id>9826554</chemspider_id>
  <kegg_id>C02962</kegg_id>
  <chebi_id>17942</chebi_id>
  <biocyc_id>D-ALLOSE-6-PHOSPHATE</biocyc_id>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
    <reference>
      <reference_text>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.</reference_text>
      <pubmed_id>21097882</pubmed_id>
    </reference>
  </general_references>
  <synthesis_reference/>
  <msds_url/>
  <enzymes>
    <enzyme>
      <name>D-allose kinase</name>
      <uniprot_id>P32718</uniprot_id>
      <uniprot_name>ALSK_ECOLI</uniprot_name>
      <gene_name>alsK</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P32718.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Ribose-5-phosphate isomerase B</name>
      <uniprot_id>P37351</uniprot_id>
      <uniprot_name>RPIB_ECOLI</uniprot_name>
      <gene_name>rpiB</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P37351.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
  </transporters>
  <reactions>
    <reaction_text>D-Allose + Adenosine triphosphate &gt; ADP + D-Allose 6-phosphate + Hydrogen ion</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id>ALLOSE-KINASE-RXN</ecocyc_id>
    <pw_reaction_id/>
    <reaction_text>D-Allose 6-phosphate &lt;&gt; D-Allulose-6-phosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id>RXN0-303</ecocyc_id>
    <pw_reaction_id/>
    <reaction_text>Adenosine triphosphate + D-Allose &gt; ADP + D-Allose 6-phosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>D-Allose 6-phosphate &gt; D-Allulose-6-phosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Adenosine triphosphate + D-Allose &lt;&gt; ADP + D-Allose 6-phosphate</reaction_text>
    <kegg_reaction_id>R03576 </kegg_reaction_id>
    <ecocyc_id/>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
