<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2015-06-04 15:59:28 -0600</creation_date>
  <update_date>2015-08-05 16:22:04 -0600</update_date>
  <accession>ECMDB23813</accession>
  <m2m_id>M2MDB004477</m2m_id>
  <name>2-Polyprenylphenol</name>
  <description>A member of the class of phenols that is phenol in which the hydrogen at position 2 is replaced by a polyprenyl group</description>
  <synonyms>
  </synonyms>
  <chemical_formula>(C5H8)nC11H14O</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight/>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number/>
  <smiles>CC(C)=CCC\C(C)=C\CC1=C(O)C=CC=C1</smiles>
  <inchi>InChI=1S/C16H22O/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)17/h4-5,7,9-11,17H,6,8,12H2,1-3H3/b14-11+</inchi>
  <inchikey>GWMVTXXXCDWZQS-SDNWHVSQSA-N</inchikey>
  <state/>
  <cellular_locations>
  </cellular_locations>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.89</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.97e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>smiles</kind>
    <value>CC(C)=CCC\C(C)=C\CC1=C(O)C=CC=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>(C5H8)nC11H14O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C16H22O/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)17/h4-5,7,9-11,17H,6,8,12H2,1-3H3/b14-11+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>GWMVTXXXCDWZQS-SDNWHVSQSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
    <pathway>
      <name>Ubiquinone and other terpenoid-quinone biosynthesis</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>ec00130</kegg_map_id>
      <subject/>
    </pathway>
    <pathway>
      <name>Metabolic pathways</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>eco01100</kegg_map_id>
      <subject/>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>1086899</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266308</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266309</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266310</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266311</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266312</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266313</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266314</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266315</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266316</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266317</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266318</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266319</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266320</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266321</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266322</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266323</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266324</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266325</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266326</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>266327</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29468</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29469</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29470</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>36026</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>36027</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>36028</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id>C05807</kegg_id>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
  </general_references>
  <synthesis_reference/>
  <msds_url/>
  <enzymes>
    <enzyme>
      <name>3-octaprenyl-4-hydroxybenzoate carboxy-lyase</name>
      <uniprot_id>P0AAB4</uniprot_id>
      <uniprot_name>UBID_ECOLI</uniprot_name>
      <gene_name>ubiD</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0AAB4.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>3-octaprenyl-4-hydroxybenzoate carboxy-lyase</name>
      <uniprot_id>P0AG03</uniprot_id>
      <uniprot_name>UBIX_ECOLI</uniprot_name>
      <gene_name>ubiX</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0AG03.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
  </transporters>
  <reactions>
    <reaction_text>2-Polyprenylphenol + Carbon dioxide + 4-Hydroxy-3-polyprenylbenzoate &lt;&gt; 4-Hydroxy-3-polyprenylbenzoate + 2-Polyprenylphenol</reaction_text>
    <kegg_reaction_id>R04985</kegg_reaction_id>
    <ecocyc_id/>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
