<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-10-03 18:35:10 UTC</creation_date>
  <update_date>2020-04-22 15:49:21 UTC</update_date>
  <accession>BMDB0012260</accession>
  <secondary_accessions>
    <accession>BMDB12260</accession>
  </secondary_accessions>
  <name>Molybdate</name>
  <description/>
  <synonyms>
    <synonym>Molybdic acid</synonym>
  </synonyms>
  <chemical_formula>H2MoO4</chemical_formula>
  <average_molecular_weight>161.96</average_molecular_weight>
  <monisotopic_moleculate_weight>163.899616</monisotopic_moleculate_weight>
  <iupac_name>dihydroxydioxomolybdenumbis(ylium)</iupac_name>
  <traditional_iupac>dihydroxydioxomolybdenumbis(ylium)</traditional_iupac>
  <cas_registry_number/>
  <smiles>O[Mo++](O)(=O)=O</smiles>
  <inchi>InChI=1S/Mo.2H2O.2O/h;2*1H2;;/q+4;;;;/p-2</inchi>
  <inchikey>KAZXQXRLRUTACQ-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as miscellaneous molybdates. These are inorganic compounds in which the largest metallic oxoanion is molybdate, to which either no atom or a non metal atom is bonded.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Miscellaneous mixed metal/non-metals</class>
    <sub_class>Miscellaneous metallic oxoanionic compounds</sub_class>
    <direct_parent>Miscellaneous molybdates</direct_parent>
    <alternative_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Inorganic salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Molybdate</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>-2.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>dihydroxydioxomolybdenumbis(ylium)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>161.96</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>163.899616</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O[Mo++](O)(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>H2MoO4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/Mo.2H2O.2O/h;2*1H2;;/q+4;;;;/p-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KAZXQXRLRUTACQ-UHFFFAOYSA-L</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>74.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>8.02</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>6.51</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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>
    <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>
  </pathways>
  <spectra>
  </spectra>
  <normal_concentrations>
  </normal_concentrations>
  <foodb_id>FDB028899</foodb_id>
  <chemspider_id>74188</chemspider_id>
  <pubchem_compound_id>82208</pubchem_compound_id>
  <kegg_id>C06232</kegg_id>
  <chebi_id>25371</chebi_id>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <meta_cyc_id>CPD-3</meta_cyc_id>
  <wikipedia_id>Molybdate</wikipedia_id>
  <knapsack_id/>
  <bigg_id/>
  <metlin_id/>
  <pdbe_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
