<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2012-05-31 14:03:00 -0600</creation_date>
  <update_date>2015-09-13 12:56:13 -0600</update_date>
  <accession>ECMDB04037</accession>
  <m2m_id>M2MDB000573</m2m_id>
  <name>Chloride</name>
  <description>The chloride ion is formed when the element chlorine picks up one electron to form an anion (negatively-charged ion) Cl.  Chloride is an important anion in all living systems (being part of NaCl and KCl) and cells actively transport chloride ions to help maintain an appropriate ion balance.</description>
  <synonyms>
    <synonym>Bertholite</synonym>
    <synonym>Chloor</synonym>
    <synonym>Chlor</synonym>
    <synonym>Chlore</synonym>
    <synonym>Chloride</synonym>
    <synonym>Chloride ion</synonym>
    <synonym>Chlorine</synonym>
    <synonym>Chlorine gas</synonym>
    <synonym>Cl</synonym>
    <synonym>Cl-</synonym>
    <synonym>Cl2</synonym>
    <synonym>Cl&lt;SUP&gt;-&lt;/SUP&gt;</synonym>
    <synonym>Diatomic chlorine</synonym>
    <synonym>Dichlorine</synonym>
    <synonym>Molecular chlorine</synonym>
  </synonyms>
  <chemical_formula>Cl</chemical_formula>
  <average_molecular_weight>35.453</average_molecular_weight>
  <monisotopic_moleculate_weight>34.968852707</monisotopic_moleculate_weight>
  <iupac_name>chloride</iupac_name>
  <traditional_iupac>chloride</traditional_iupac>
  <cas_registry_number>16887-00-6</cas_registry_number>
  <smiles>[Cl-]</smiles>
  <inchi>InChI=1S/ClH/h1H/p-1</inchi>
  <inchikey>VEXZGXHMUGYJMC-UHFFFAOYSA-M</inchikey>
  <state>Gas</state>
  <cellular_locations>
    <cellular_location>Cytosol</cellular_location>
    <cellular_location>Extra-organism</cellular_location>
    <cellular_location>Periplasm</cellular_location>
  </cellular_locations>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>-101 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.61</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>-7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>chloride</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>35.453</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>34.968852707</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Cl-]</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Cl</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/ClH/h1H/p-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>VEXZGXHMUGYJMC-UHFFFAOYSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>5.62</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>2.39</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>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
    <pathway>
      <name>Aldosterone-regulated sodium reabsorption</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>ec04960</kegg_map_id>
      <subject/>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29729</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29730</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>29731</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>36287</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>36288</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>36289</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2227197</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2227492</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2229555</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2229949</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2232349</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2542583</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2542584</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2542585</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB00492</hmdb_id>
  <pubchem_compound_id>312</pubchem_compound_id>
  <chemspider_id>306</chemspider_id>
  <kegg_id>C00698</kegg_id>
  <chebi_id>17996</chebi_id>
  <biocyc_id>CL-</biocyc_id>
  <het_id/>
  <wikipidia>Chlorine</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>SCHULTZ, S. G., WILSON, N. L., EPSTEIN, W. (1962). "Cation transport in Escherichia coli. II. Intracellular chloride concentration." J Gen Physiol 46:159-166.</reference_text>
      <pubmed_id>13909522</pubmed_id>
    </reference>
    <reference>
      <reference_text>Fainsinger RL: Palliative care in Edmonton. Support Care Cancer. 1995 Mar;3(2):91-2.</reference_text>
      <pubmed_id>7539703</pubmed_id>
    </reference>
    <reference>
      <reference_text>Zifarelli G, Pusch M: CLC chloride channels and transporters: a biophysical and physiological perspective. Rev Physiol Biochem Pharmacol. 2007;158:23-76.</reference_text>
      <pubmed_id>17729441</pubmed_id>
    </reference>
    <reference>
      <reference_text>Tarran R, Donaldson S, Boucher RC: Rationale for hypertonic saline therapy for cystic fibrosis lung disease.  Semin Respir Crit Care Med. 2007 Jun;28(3):295-302.</reference_text>
      <pubmed_id>17562499</pubmed_id>
    </reference>
    <reference>
      <reference_text>Kahle KT, Wilson FH, Lalioti M, Toka H, Qin H, Lifton RP: WNK kinases: molecular regulators of integrated epithelial ion transport.  Curr Opin Nephrol Hypertens. 2004 Sep;13(5):557-62.</reference_text>
      <pubmed_id>15300163</pubmed_id>
    </reference>
    <reference>
      <reference_text>Harrison NL: Mechanisms of sleep induction by GABA(A) receptor agonists. J Clin Psychiatry. 2007;68 Suppl 5:6-12.</reference_text>
      <pubmed_id>17539703</pubmed_id>
    </reference>
    <reference>
      <reference_text>Evans RB: Chlorine: state of the art. Lung. 2005 May-Jun;183(3):151-67.</reference_text>
      <pubmed_id>16078037</pubmed_id>
    </reference>
  </general_references>
  <synthesis_reference>Weber, Rainer; Bulan, Andreas; Haas, Michel; Warsitz, Rafael; Werner, Knud.  Production of chlorine from hydrogen chloride and oxygen.    PCT Int. Appl.  (2007),     30pp.  CODEN: PIXXD2  WO  2007134861  A1  20071129  CAN 148:35931  AN 2007:1361621   </synthesis_reference>
  <msds_url>http://hmdb.ca/system/metabolites/msds/000/000/411/original/HMDB00492.pdf?1358462305</msds_url>
  <enzymes>
    <enzyme>
      <name>Cysteine synthase A</name>
      <uniprot_id>P0ABK5</uniprot_id>
      <uniprot_name>CYSK_ECOLI</uniprot_name>
      <gene_name>cysK</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P0ABK5.xml</protein_url>
    </enzyme>
  </enzymes>
  <transporters>
    <enzyme>
      <name>H(+)/Cl(-) exchange transporter ClcA</name>
      <uniprot_id>B1XD25</uniprot_id>
      <uniprot_name>CLCA_ECODH</uniprot_name>
      <gene_name>clcA</gene_name>
      <protein_url>http://ecmdb.ca/proteins/B1XD25.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>H(+)/Cl(-) exchange transporter ClcA</name>
      <uniprot_id>C4ZRP8</uniprot_id>
      <uniprot_name>CLCA_ECOBW</uniprot_name>
      <gene_name>clcA</gene_name>
      <protein_url>http://ecmdb.ca/proteins/C4ZRP8.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>H(+)/Cl(-) exchange transporter ClcA</name>
      <uniprot_id>P37019</uniprot_id>
      <uniprot_name>CLCA_ECOLI</uniprot_name>
      <gene_name>clcA</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P37019.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Voltage-gated ClC-type chloride channel ClcB</name>
      <uniprot_id>P76175</uniprot_id>
      <uniprot_name>CLCB_ECOLI</uniprot_name>
      <gene_name>clcB</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P76175.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Outer membrane protein N</name>
      <uniprot_id>P77747</uniprot_id>
      <uniprot_name>OMPN_ECOLI</uniprot_name>
      <gene_name>ompN</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P77747.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Outer membrane pore protein E</name>
      <uniprot_id>P02932</uniprot_id>
      <uniprot_name>PHOE_ECOLI</uniprot_name>
      <gene_name>phoE</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P02932.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Outer membrane protein F</name>
      <uniprot_id>P02931</uniprot_id>
      <uniprot_name>OMPF_ECOLI</uniprot_name>
      <gene_name>ompF</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P02931.xml</protein_url>
    </enzyme>
    <enzyme>
      <name>Outer membrane protein C</name>
      <uniprot_id>P06996</uniprot_id>
      <uniprot_name>OMPC_ECOLI</uniprot_name>
      <gene_name>ompC</gene_name>
      <protein_url>http://ecmdb.ca/proteins/P06996.xml</protein_url>
    </enzyme>
  </transporters>
  <reactions>
    <reaction_text>3-chloro-D-alanine + thioglycolate &lt;&gt; Hydrogen ion + S-Carboxymethyl-D-cysteine + Chloride</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id>ALADEHYDCHLORO-RXN</ecocyc_id>
    <pw_reaction_id/>
    <reaction_text>1-chloro-2,4-dinitrobenzene + Glutathione &lt;&gt; Hydrogen ion + 2,4-dinitrophenyl-S-glutathione + Chloride</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id>GST-RXN</ecocyc_id>
    <pw_reaction_id/>
    <reaction_text>3-chloro-D-alanine + Thioglycolate &gt; S-Carboxymethyl-L-cysteine + Chloride</reaction_text>
    <kegg_reaction_id/>
    <ecocyc_id/>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
    <growth_media>16 mM NaH2PO4; 32 mM Na2HPO4; 5 mM (NH4)2SO4; 40 mM NaCl; 5 mM KCl; 0.4 mM MgSO4, 55 mM glucose</growth_media>
    <growth_system>Shake flask</growth_system>
    <concentration>44500.0</concentration>
    <concentration_units>uM</concentration_units>
    <internal/>
    <error>2000.0</error>
    <temperature>37 oC</temperature>
    <strain>K12</strain>
    <growth_status>Stationary Phase (50 mM chloride in media)</growth_status>
    <molecules>178000000</molecules>
    <molecules_error>8000000</molecules_error>
    <reference>
      <reference_text>SCHULTZ, S. G., WILSON, N. L., EPSTEIN, W. (1962). "Cation transport in Escherichia coli. II. Intracellular chloride concentration." J Gen Physiol 46:159-166.</reference_text>
      <pubmed_id>13909522</pubmed_id>
    </reference>
    <growth_media>16 mM NaH2PO4; 32 mM Na2HPO4; 5 mM (NH4)2SO4; 40 mM NaCl; 5 mM KCl; 0.4 mM MgSO4, 55 mM glucose</growth_media>
    <growth_system>Shake flask</growth_system>
    <concentration>17100.0</concentration>
    <concentration_units>uM</concentration_units>
    <internal/>
    <error>900.0</error>
    <temperature>37 oC</temperature>
    <strain>K12</strain>
    <growth_status>Mid-Log Phase (50 mM chloride in media)</growth_status>
    <molecules>68400000</molecules>
    <molecules_error>3600000</molecules_error>
    <reference>
      <reference_text>SCHULTZ, S. G., WILSON, N. L., EPSTEIN, W. (1962). "Cation transport in Escherichia coli. II. Intracellular chloride concentration." J Gen Physiol 46:159-166.</reference_text>
      <pubmed_id>13909522</pubmed_id>
    </reference>
    <growth_media/>
    <growth_system/>
    <concentration>6000.0</concentration>
    <concentration_units>uM</concentration_units>
    <internal/>
    <error>0.0</error>
    <temperature/>
    <strain>K-12</strain>
    <growth_status/>
    <molecules>24000000</molecules>
    <molecules_error>0</molecules_error>
    <reference>
      <reference_text>1. Cybercell Database: &lt;a href='http://ccdb.wishartlab.com/CCDB/cgi-bin/STAT_NEW.cgi'&gt;http://ccdb.wishartlab.com/CCDB/cgi-bin/STAT_NEW.cgi&lt;/a&gt; &lt;br&gt;	2. Phillips R., Kondev, J., Theriot, J. (2008) “Physical Biology of the Cell” Garland Science, New York, NY.</reference_text>
      <pubmed_id/>
    </reference>
  </concentrations>
</compound>
