<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-10-03 18:34:45 UTC</creation_date>
  <update_date>2020-04-22 15:49:13 UTC</update_date>
  <accession>BMDB0012238</accession>
  <secondary_accessions>
    <accession>BMDB12238</accession>
  </secondary_accessions>
  <name>Iodide</name>
  <description>Iodide, also known as iodide or iodide, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. Iodide is possibly soluble (in water) and an extremely strong acidic compound (based on its pKa). Iodide exists in all living organisms, ranging from bacteria to humans. Iodide can be converted into iodide through its interaction with the enzyme sodium/iodide cotransporter. In cattle, iodide is involved in the metabolic pathway called thyroid hormone synthesis pathway.</description>
  <synonyms>
    <synonym>I(-)</synonym>
    <synonym>IODIDE ion</synonym>
    <synonym>Iodine anion</synonym>
    <synonym>Iodide anion</synonym>
    <synonym>Iodide salt</synonym>
    <synonym>Iodide(1-)</synonym>
    <synonym>Iodinane</synonym>
    <synonym>Iodine ion</synonym>
    <synonym>Lambda(3)-iodane</synonym>
    <synonym>Trihydridoiodine</synonym>
    <synonym>Iodolipol</synonym>
    <synonym>Oils, iodized</synonym>
    <synonym>Oil, iodized</synonym>
    <synonym>Iodized oil</synonym>
    <synonym>Iodized oils</synonym>
  </synonyms>
  <chemical_formula>I</chemical_formula>
  <average_molecular_weight>126.9045</average_molecular_weight>
  <monisotopic_moleculate_weight>126.90446842</monisotopic_moleculate_weight>
  <iupac_name>iodide</iupac_name>
  <traditional_iupac>iodide</traditional_iupac>
  <cas_registry_number>20461-54-5</cas_registry_number>
  <smiles>[I-]</smiles>
  <inchi>InChI=1S/HI/h1H/p-1</inchi>
  <inchikey>XMBWDFGMSWQBCA-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous non-metal compounds</super_class>
    <class>Homogeneous halogens</class>
    <sub_class/>
    <direct_parent>Homogeneous halogens</direct_parent>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Homogeneous halogen</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
      <external_descriptor>an anion</external_descriptor>
      <external_descriptor>an iodide</external_descriptor>
      <external_descriptor>halide anion</external_descriptor>
      <external_descriptor>monoatomic iodine</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>-9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>iodide</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>126.9045</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>126.90446842</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[I-]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>I</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/HI/h1H/p-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XMBWDFGMSWQBCA-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>13.95</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>5.07</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>
    <property>
      <kind>number_of_rings</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <pathways>
    <pathway>
      <name>Thyroid Hormone Synthesis</name>
      <smpdb_id>SMP0087269</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>102831</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>102832</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>102833</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>168714</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>168715</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>168716</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2716596</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2716597</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2716598</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB028881</foodb_id>
  <chemspider_id>28015</chemspider_id>
  <pubchem_compound_id>30165</pubchem_compound_id>
  <kegg_id>C00708</kegg_id>
  <drugbank_id>DB12754</drugbank_id>
  <chebi_id>16382</chebi_id>
  <pdbe_id>IOD</pdbe_id>
  <knapsack_id>C00046784</knapsack_id>
  <meta_cyc_id>CPD-387</meta_cyc_id>
  <phenol_explorer_compound_id/>
  <bigg_id>35753</bigg_id>
  <wikipedia_id>Iodide</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
    <protein>
      <protein_accession>BMDBP00546</protein_accession>
      <name>Type II iodothyronine deiodinase</name>
      <uniprot_id>Q5I3B2</uniprot_id>
      <gene_name>DIO2</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
    <protein>
      <protein_accession>BMDBP00548</protein_accession>
      <name>Thyroxine 5-deiodinase</name>
      <uniprot_id>Q5I3B1</uniprot_id>
      <gene_name>DIO3</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
    <protein>
      <protein_accession>BMDBP02002</protein_accession>
      <name>Sodium iodide symporter</name>
      <uniprot_id>B6ZBT4</uniprot_id>
      <gene_name/>
      <protein_type>Enzyme</protein_type>
    </protein>
    <protein>
      <protein_accession>BMDBP02003</protein_accession>
      <name>Truncated sodium iodide symporter</name>
      <uniprot_id>B2CSJ0</uniprot_id>
      <gene_name/>
      <protein_type>Enzyme</protein_type>
    </protein>
  </protein_associations>
</metabolite>
