<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2012-05-31 13:50:31 -0600</creation_date>
  <update_date>2015-09-17 15:41:10 -0600</update_date>
  <accession>ECMDB01349</accession>
  <m2m_id>M2MDB000349</m2m_id>
  <name>Selenium</name>
  <description>Selenium salts are toxic in large amounts, but trace amounts of the element are necessary for cellular function in most. From about three billion years ago, prokaryotic selenoprotein families drive selenocysteine evolution. Selenium is incorporated into several prokaryotic selenoprotein families in bacteria, archaea and eukaryotes as selenocysteine, where selenoprotein peroxiredoxins protect bacterial and eukaryotic cells against oxidative damage.  Selenium is an intermediate of selenoamino acid metabolism. (Wikipedia)</description>
  <synonyms>
    <synonym>Se-2</synonym>
    <synonym>Se&lt;sup&gt;-2&lt;/sup&gt;</synonym>
    <synonym>Selanediide</synonym>
    <synonym>Selenide</synonym>
    <synonym>Selenide ion</synonym>
    <synonym>Selenide(2-)</synonym>
    <synonym>Selenium</synonym>
    <synonym>Selenium ion (Se2+)</synonym>
  </synonyms>
  <chemical_formula>Se</chemical_formula>
  <average_molecular_weight>78.96</average_molecular_weight>
  <monisotopic_moleculate_weight>79.916521828</monisotopic_moleculate_weight>
  <iupac_name>selandiide</iupac_name>
  <traditional_iupac>selandiide</traditional_iupac>
  <cas_registry_number>7782-49-2</cas_registry_number>
  <smiles>[Se++]</smiles>
  <inchi>InChI=1S/Se/q+2</inchi>
  <inchikey>MFSBVGSNNPNWMD-UHFFFAOYSA-N</inchikey>
  <state>Solid</state>
  <cellular_locations>
    <cellular_location>Cytosol</cellular_location>
  </cellular_locations>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>221 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>selandiide</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>78.96</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>79.916521828</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Se++]</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Se</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/Se/q+2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>MFSBVGSNNPNWMD-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>13.11</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>1.78</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
    <pathway>
      <name>Selenium metabolism</name>
      <description>The selenium metabolism begins with the introduction of selenate and selenite to the cytosol through a sulphate permease system. Once in the cell, selenate can be reduced to selenite through nitrate reductases A and Z. Selenite then interacts with glutathione and 2 hydrogen ions resulting in the release of 2 water molecules, a hydroxide molecule, a glutathione disulfide and a selenodiglutathione. The latter compound then reacts with NADPH+H resulting in the release of a NADP, a glutathione and a glutathioselenol. 
Glutathiolselenol can then be oxidize resulting in a a glutathiolselenol ion which can then interact with a water molecule resulting in a release of glutathion and selenium
Glutathiolselenol can also react with NADPH and hydrogen ion resulting in a release of glutathione, NADP, a hydroxide molecule and a hydrogen selenide. This compound can react in a reversible reaction by being  oxidized resulting in a hydrogen selenide ion . This compound can then be phosphorylated by interacting with an ATP and releasing a AMP, a phosphate and a selenophosphate.</description>
      <pathwhiz_id>PW001894</pathwhiz_id>
      <kegg_map_id/>
      <subject>Metabolic</subject>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29357</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29358</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29359</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>35915</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>35916</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>35917</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB01349</hmdb_id>
  <pubchem_compound_id>107674</pubchem_compound_id>
  <chemspider_id>96846</chemspider_id>
  <kegg_id>C01529</kegg_id>
  <chebi_id>27568</chebi_id>
  <biocyc_id>SE-2</biocyc_id>
  <het_id/>
  <wikipidia>Selenium</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>
    <reference>
      <reference_text>Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114.</reference_text>
      <pubmed_id>22080510</pubmed_id>
    </reference>
    <reference>
      <reference_text>Winder, C. L., Dunn, W. B., Schuler, S., Broadhurst, D., Jarvis, R., Stephens, G. M., Goodacre, R. (2008). "Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites." Anal Chem 80:2939-2948.</reference_text>
      <pubmed_id>18331064</pubmed_id>
    </reference>
  </general_references>
  <synthesis_reference>Zhu, Shihui; Zhu, Liu; Kaisuya, Romeo; Shou, Jianchuan.  Apparatus and process for production of high purity selenium.    Faming Zhuanli Shenqing Gongkai Shuomingshu  (2007), 12pp.</synthesis_reference>
  <msds_url>http://hmdb.ca/system/metabolites/msds/000/001/211/original/HMDB01349.pdf?1358895596</msds_url>
  <enzymes>
    <enzyme>
      <name>Selenide, water dikinase</name>
      <uniprot_id>P16456</uniprot_id>
      <uniprot_name>SELD_ECOLI</uniprot_name>
      <gene_name>selD</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P16456.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
  </transporters>
  <reactions>
    <reaction_text>Adenosine triphosphate + Water + Selenium &gt; Adenosine monophosphate + Phosphate + Phosphoroselenoic acid</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
    <reaction_text>Water + Selenium + Adenosine triphosphate &gt; Phosphate + Selenophosphate + Adenosine monophosphate</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id>2.7.9.3-RXN</ecocyc_id>
    <pw_reaction_id/>
    <reaction_text>a reduced electron acceptor + Selenocysteine &lt;&gt; L-Alanine + Selenium + an oxidized electron acceptor + Hydrogen ion</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id>SELENOCYSTEINE-LYASE-RXN</ecocyc_id>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
