<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2012-05-31 14:34:03 -0600</creation_date>
  <update_date>2015-06-03 17:19:34 -0600</update_date>
  <accession>ECMDB20225</accession>
  <m2m_id>M2MDB001070</m2m_id>
  <name>2-Deoxy-D-glucose 6-phosphate</name>
  <description>2-deoxyglucose-6-phosphate is a sugar phosphate.  It is a substrate for 2-deoxyglucose-6-phosphatase (EC 3.1.3.68) which is an enzyme that catalyzes the chemical reaction 2-deoxy-D-glucose 6-phosphate + H2O &lt;-&gt; 2-deoxy-D-glucose + phosphate   The two substrates of this enzyme are 2-deoxy-D-glucose 6-phosphate and H2O, whereas its two products are 2-deoxy-D-glucose and phosphate. 2-deoxyglucose-6-phosphatase or YniC is a sugar phosphatase belonging to the superfamily of haloacid dehalogenase (HAD)-like hydrolases.</description>
  <synonyms>
    <synonym>(2R,3S,4R)-3,4,6-trihydroxyoxan-2-ylmethyl dihydrogen phosphate</synonym>
    <synonym>(2R,3S,4R)-3,4,6-Trihydroxyoxan-2-ylmethyl dihydrogen phosphoric acid</synonym>
    <synonym>2-Deoxy-6-O-phospho-D-glucopyranose</synonym>
    <synonym>2-Deoxy-D-glucose 6-phosphoric acid</synonym>
  </synonyms>
  <chemical_formula>C6H13O8P</chemical_formula>
  <average_molecular_weight>244.1364</average_molecular_weight>
  <monisotopic_moleculate_weight>244.034803904</monisotopic_moleculate_weight>
  <iupac_name>{[(2R,3S,4R)-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid</iupac_name>
  <traditional_iupac>2-deoxy-D-glucose 6-phosphate</traditional_iupac>
  <cas_registry_number>56-73-5</cas_registry_number>
  <smiles>[H]C1(O)C[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O1</smiles>
  <inchi>InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1</inchi>
  <inchikey>UQJFZAAGZAYVKZ-CERMHHMHSA-N</inchikey>
  <state>Liquid</state>
  <cellular_locations>
    <cellular_location>Cytoplasm</cellular_location>
    <cellular_location>Periplasm</cellular_location>
  </cellular_locations>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-2.07</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.86</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.34e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-2.2</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>-3.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>{[(2R,3S,4R)-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>244.1364</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>244.034803904</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[H]C1(O)C[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(COP(O)(O)=O)O1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C6H13O8P</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>UQJFZAAGZAYVKZ-CERMHHMHSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>136.68</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>45.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>20.19</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>5</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>inner membrane transport</name>
      <description>list of inner membrane transport complexes, transporting compounds from the periplasmic space to the cytosol
This pathway should be updated regularly with the new inner membrae transports added</description>
      <pathwhiz_id>PW000786</pathwhiz_id>
      <kegg_map_id/>
      <subject>Metabolic</subject>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>1084850</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331582</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331583</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331584</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331585</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331586</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331587</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331588</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331589</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331590</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331591</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331592</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331593</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331594</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331595</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331596</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331597</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331598</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331599</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331600</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>331601</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>24824</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>24825</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>24826</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>31382</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>31383</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>31384</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id>440992</pubchem_compound_id>
  <chemspider_id>389817</chemspider_id>
  <kegg_id>C06369</kegg_id>
  <chebi_id>16043</chebi_id>
  <biocyc_id>2-DEOXY-D-GLUCOSE-6-PHOSPHATE</biocyc_id>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
  </general_references>
  <synthesis_reference></synthesis_reference>
  <msds_url/>
  <enzymes>
    <enzyme>
      <name>PTS system mannose-specific EIIAB component</name>
      <uniprot_id>P69797</uniprot_id>
      <uniprot_name>PTNAB_ECOLI</uniprot_name>
      <gene_name>manX</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P69797.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Mannose permease IIC component</name>
      <uniprot_id>P69801</uniprot_id>
      <uniprot_name>PTNC_ECOLI</uniprot_name>
      <gene_name>manY</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P69801.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Mannose permease IID component</name>
      <uniprot_id>P69805</uniprot_id>
      <uniprot_name>PTND_ECOLI</uniprot_name>
      <gene_name>manZ</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P69805.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>2-deoxyglucose-6-P phosphatase</name>
      <uniprot_id>P77247</uniprot_id>
      <uniprot_name/>
      <gene_name>yniC</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P77247.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
    <enzyme>
      <name>Mannose permease IIC component</name>
      <uniprot_id>P69801</uniprot_id>
      <uniprot_name>PTNC_ECOLI</uniprot_name>
      <gene_name>manY</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P69801.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Mannose permease IID component</name>
      <uniprot_id>P69805</uniprot_id>
      <uniprot_name>PTND_ECOLI</uniprot_name>
      <gene_name>manZ</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P69805.xml</protein_url>
    </enzyme>
  </transporters>
  <reactions>
    <reaction_text>Water + 2-Deoxy-D-glucose 6-phosphate &gt; Phosphate + 2-Deoxyglucose</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id>3.1.3.68-RXN</ecocyc_id>
    <pw_reaction_id/>
    <reaction_text>2-Deoxy-D-glucose 6-phosphate + Water &gt; 2-Deoxyglucose + Inorganic phosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2-Deoxyglucose + HPr - phosphorylated &gt; 2-Deoxy-D-glucose 6-phosphate + HPr</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id>PW_RCT000178</pw_reaction_id>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
