<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2015-09-08 17:50:05 -0600</creation_date>
  <update_date>2015-09-14 16:46:34 -0600</update_date>
  <accession>ECMDB24209</accession>
  <m2m_id>M2MDB006326</m2m_id>
  <name>aldehydo-D-allose 6-phosphate</name>
  <description>Aldehydo-D-allose 6-phosphate is an intermediate in D-allose degradation pathway in E.coli. It is a substrate for the enzymes allose-6-phosphate isomerase / ribose-5-phosphate isomerase B which catalyze the reaction aldehydo-D-allose 6-phosphate -&gt; D-allulose 6-phosphate. It is also a product for enzyme D-allose kinase which catalyzes reaction D-allopyranose + ATP -&gt; aldehydo-D-allose 6-phosphate + ADP + H+ (BioCyc compound: D-ALLOSE-6-PHOSPHATE).</description>
  <synonyms>
    <synonym>aldehydo-D-Allose 6-phosphoric acid</synonym>
  </synonyms>
  <chemical_formula>C6H11O9P</chemical_formula>
  <average_molecular_weight>258.12</average_molecular_weight>
  <monisotopic_moleculate_weight>258.015166092</monisotopic_moleculate_weight>
  <iupac_name>2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal</iupac_name>
  <traditional_iupac>2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal</traditional_iupac>
  <cas_registry_number/>
  <smiles>OC(COP([O-])([O-])=O)C(O)C(O)C(O)C=O</smiles>
  <inchi>InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2</inchi>
  <inchikey>VFRROHXSMXFLSN-UHFFFAOYSA-L</inchikey>
  <state/>
  <cellular_locations>
  </cellular_locations>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.95</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>5.97e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-3.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>1.49</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>258.12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>258.015166092</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OC(COP([O-])([O-])=O)C(O)C(O)C(O)C=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C6H11O9P</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>VFRROHXSMXFLSN-UHFFFAOYSA-L</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>170.41</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>45.98</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>20.05</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
    <pathway>
      <name>D-allulose degradation</name>
      <description>E. coli can utilize D-allose as the sole source of carbon for growth. D-allose is transported into the cell in unphosphorylated form via the D-allose ABC transporter. AlsK, the D-allose kinase which phosphorylates D-allose, is not essential for this pathway. Allose-6-phosphate isomerase and allulose-6-phosphate 3-epimerase catalyze the remaining reactions resulting in D-allulose 6 phosphate and Beta-D-fructofuranose 6-phosphate respectively. Once Beta D fructofuranose 6-phosphate is synthesized, it goes into the glycolysis and pyruvatedehydrogenase pathway.
</description>
      <pathwhiz_id>PW000825</pathwhiz_id>
      <kegg_map_id/>
      <subject>Metabolic</subject>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>24086</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>24087</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>24088</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30884</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30885</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30886</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
  </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-allopyranose + Adenosine triphosphate &gt; Adenosine diphosphate + Hydrogen ion + aldehydo-D-allose 6-phosphate + ADP + aldehydo-D-allose 6-phosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id>PW_R002964</pw_reaction_id>
    <reaction_text>aldehydo-D-allose 6-phosphate + aldehydo-D-allose 6-phosphate &gt; D-allulose 6-phosphate + D-Allulose-6-phosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id>PW_R002965</pw_reaction_id>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
