<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2012-10-10 12:11:49 -0600</creation_date>
  <update_date>2015-08-05 16:22:03 -0600</update_date>
  <accession>ECMDB23001</accession>
  <m2m_id>M2MDB003391</m2m_id>
  <name>superoxide</name>
  <description>Highly reactive compounds produced when oxygen is reduced by a single electron. In biological systems, they may be generated during the normal catalytic function of a number of enzymes and during the oxidation of hemoglobin to METHEMOGLOBIN. In living organisms, SUPEROXIDE DISMUTASE protects the cell from the deleterious effects of superoxides.</description>
  <synonyms>
    <synonym>(HO2)(.)</synonym>
    <synonym>Dioxidanyl</synonym>
    <synonym>HO2(.)</synonym>
    <synonym>Hydrogen dioxide</synonym>
    <synonym>Hydroperoxo</synonym>
    <synonym>Hydroperoxy radical</synonym>
    <synonym>Perhydroxyl radical</synonym>
    <synonym>Peroxyl radical</synonym>
  </synonyms>
  <chemical_formula>HO2</chemical_formula>
  <average_molecular_weight>33.0067</average_molecular_weight>
  <monisotopic_moleculate_weight>32.997654276</monisotopic_moleculate_weight>
  <iupac_name>dioxidanyl</iupac_name>
  <traditional_iupac>peroxyl radical</traditional_iupac>
  <cas_registry_number>11062-77-4</cas_registry_number>
  <smiles>[O]O</smiles>
  <inchi>InChI=1S/HO2/c1-2/h1H</inchi>
  <inchikey>OUUQCZGPVNCOIJ-UHFFFAOYSA-N</inchikey>
  <state>Solid</state>
  <cellular_locations>
    <cellular_location>Cytoplasm</cellular_location>
    <cellular_location> Extracellular</cellular_location>
    <cellular_location> mitochondria</cellular_location>
    <cellular_location> nucleus</cellular_location>
    <cellular_location> peroxisome</cellular_location>
  </cellular_locations>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.36</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>5.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>dioxidanyl</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>33.0067</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>32.997654276</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[O]O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>HO2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/HO2/c1-2/h1H</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>OUUQCZGPVNCOIJ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>20.23</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>4.01</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>1.99</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23153</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23154</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23155</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29951</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29952</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29953</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB02168</hmdb_id>
  <pubchem_compound_id>5359597</pubchem_compound_id>
  <chemspider_id/>
  <kegg_id>C00704</kegg_id>
  <chebi_id>18421</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia>Superoxide</wikipidia>
  <foodb_id>FDB022880</foodb_id>
  <general_references>
  </general_references>
  <synthesis_reference/>
  <msds_url/>
  <enzymes>
    <enzyme>
      <name>Superoxide dismutase [Mn]</name>
      <uniprot_id>P00448</uniprot_id>
      <uniprot_name>SODM_ECOLI</uniprot_name>
      <gene_name>sodA</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P00448.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Superoxide dismutase [Cu-Zn]</name>
      <uniprot_id>P0AGD1</uniprot_id>
      <uniprot_name>SODC_ECOLI</uniprot_name>
      <gene_name>sodC</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0AGD1.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Superoxide dismutase [Fe]</name>
      <uniprot_id>P0AGD3</uniprot_id>
      <uniprot_name>SODF_ECOLI</uniprot_name>
      <gene_name>sodB</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0AGD3.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
  </transporters>
  <reactions>
    <reaction_text>2 superoxide + 2 Hydrogen ion &gt; Oxygen + Hydrogen peroxide</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2 Hydrogen ion + 2 superoxide &lt;&gt; Oxygen + Hydrogen peroxide</reaction_text>
    <kegg_reaction_id>R00275 </kegg_reaction_id>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2 Hydrogen ion + 2 superoxide &lt;&gt; Oxygen + Hydrogen peroxide</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>2 Hydrogen ion + 2 superoxide &lt;&gt; Oxygen + Hydrogen peroxide</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
