<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 23:00:37 UTC</creation_date>
  <update_date>2020-06-04 19:40:53 UTC</update_date>
  <accession>BMDB0002503</accession>
  <secondary_accessions>
    <accession>BMDB02503</accession>
  </secondary_accessions>
  <name>Vanadium</name>
  <description>Vanadium, also known as V(3+) or vanadium ion, belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Vanadium is possibly soluble (in water) and possibly neutral. Vanadium is a potentially toxic compound.</description>
  <synonyms>
    <synonym>V(3+)</synonym>
    <synonym>VANADIUM ion</synonym>
    <synonym>Vanadium(III)</synonym>
    <synonym>Vanadium, ion(3+)</synonym>
  </synonyms>
  <chemical_formula>V</chemical_formula>
  <average_molecular_weight>50.9415</average_molecular_weight>
  <monisotopic_moleculate_weight>50.943963675</monisotopic_moleculate_weight>
  <iupac_name>vanadium(3+) ion</iupac_name>
  <traditional_iupac>vanadium(3+) ion</traditional_iupac>
  <cas_registry_number>22541-77-1</cas_registry_number>
  <smiles>[V+3]</smiles>
  <inchi>InChI=1S/V/q+3</inchi>
  <inchikey>KOKKJWHERHSKEB-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous metal compounds</super_class>
    <class>Homogeneous transition metal compounds</class>
    <sub_class/>
    <direct_parent>Homogeneous transition metal compounds</direct_parent>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Homogeneous transition metal</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
      <external_descriptor>monoatomic trication</external_descriptor>
      <external_descriptor>vanadium cation</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
    <property>
      <kind>melting_point</kind>
      <value>1910 °C</value>
      <source/>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>vanadium(3+) ion</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>50.9415</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>50.943963675</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[V+3]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>V</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/V/q+3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KOKKJWHERHSKEB-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>0</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>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>3</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>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>102597</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>102598</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>102599</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>168447</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>168448</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>168449</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
    <concentration>
      <biospecimen>Longissimus Thoracis Muscle</biospecimen>
      <concentration_value>0.013 +/- 0.004</concentration_value>
      <concentration_units>nmol/g of tissue</concentration_units>
      <comment>By ICP-MS</comment>
      <references>
        <reference>
          <reference_text>Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>1.453 - 1.943</concentration_value>
      <concentration_units>uM</concentration_units>
      <references>
        <reference>
          <reference_text>Z. Dobrzañski et al. The Content of Microelements and Trace Elements in Raw Milk from Cows in the Silesian Region. Polish Journal of Environmental Studies Vol. 14, No 5 (2005), 685-689</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>1.1 +/- 0.3</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>1% milk by ICP-MS</comment>
      <references>
        <reference>
          <reference_text>Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204.</reference_text>
          <pubmed_id>30994344</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>1.4 +/- 0.4</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>2% milk by ICP-MS</comment>
      <references>
        <reference>
          <reference_text>Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204.</reference_text>
          <pubmed_id>30994344</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>1.06 +/- 0.2</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>3.25% milk by ICP-MS</comment>
      <references>
        <reference>
          <reference_text>Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204.</reference_text>
          <pubmed_id>30994344</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>1.4 +/- 0.3</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Skim milk by ICP-MS</comment>
      <references>
        <reference>
          <reference_text>Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204.</reference_text>
          <pubmed_id>30994344</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0707 +/- 0.00393</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>full cream, 3.8% milk by ICP-MS. Samples were sonicated inside an ultrasound water bath for 10 min. </comment>
      <references>
        <reference>
          <reference_text>Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0412 +/- 0.00196</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Skim milk by ICP-MS. Samples were sonicated inside an ultrasound water bath for 10 min. </comment>
      <references>
        <reference>
          <reference_text>Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0491 +/- 0.00196</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>full cream, 3.8% milk by ICP-MS.  Samples were analyzed after a microwave-assisted digestion</comment>
      <references>
        <reference>
          <reference_text>Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0491 +/- 0.00393</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Skim milk by ICP-MS. Samples were analyzed after a microwave-assisted digestion</comment>
      <references>
        <reference>
          <reference_text>Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0137 +/- 0.00196</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>full cream, 3.8% milk by ICP-MS</comment>
      <references>
        <reference>
          <reference_text>Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0157 +/- 0.00393</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Skim milk by ICP-MS</comment>
      <references>
        <reference>
          <reference_text>Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00314 - 0.00628</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Raw. semis</comment>
      <references>
        <reference>
          <reference_text>Lopez-Garcia I, Vinas P, Romero-Romero R, Hernandez-Cordoba M: Ion-exchange preconcentration and determination of vanadium in milk samples by electrothermal atomic absorption spectrometry. Talanta. 2009 Jun 15;78(4-5):1458-63. doi: 10.1016/j.talanta.2009.02.045. Epub 2009 Mar 5.</reference_text>
          <pubmed_id>19362217</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00451 - 0.00687</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Raw whole milk</comment>
      <references>
        <reference>
          <reference_text>Lopez-Garcia I, Vinas P, Romero-Romero R, Hernandez-Cordoba M: Ion-exchange preconcentration and determination of vanadium in milk samples by electrothermal atomic absorption spectrometry. Talanta. 2009 Jun 15;78(4-5):1458-63. doi: 10.1016/j.talanta.2009.02.045. Epub 2009 Mar 5.</reference_text>
          <pubmed_id>19362217</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00314 - 0.00707</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>semiskim milk</comment>
      <references>
        <reference>
          <reference_text>Lopez-Garcia I, Vinas P, Romero-Romero R, Hernandez-Cordoba M: Ion-exchange preconcentration and determination of vanadium in milk samples by electrothermal atomic absorption spectrometry. Talanta. 2009 Jun 15;78(4-5):1458-63. doi: 10.1016/j.talanta.2009.02.045. Epub 2009 Mar 5.</reference_text>
          <pubmed_id>19362217</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00314 - 0.00530</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Skim milk</comment>
      <references>
        <reference>
          <reference_text>Lopez-Garcia I, Vinas P, Romero-Romero R, Hernandez-Cordoba M: Ion-exchange preconcentration and determination of vanadium in milk samples by electrothermal atomic absorption spectrometry. Talanta. 2009 Jun 15;78(4-5):1458-63. doi: 10.1016/j.talanta.2009.02.045. Epub 2009 Mar 5.</reference_text>
          <pubmed_id>19362217</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00451 - 0.00687</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Whole milk</comment>
      <references>
        <reference>
          <reference_text>Lopez-Garcia I, Vinas P, Romero-Romero R, Hernandez-Cordoba M: Ion-exchange preconcentration and determination of vanadium in milk samples by electrothermal atomic absorption spectrometry. Talanta. 2009 Jun 15;78(4-5):1458-63. doi: 10.1016/j.talanta.2009.02.045. Epub 2009 Mar 5.</reference_text>
          <pubmed_id>19362217</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Ruminal Fluid</biospecimen>
      <concentration_value>0.042 +/- 0.01</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Samples have been collected from 8 healthy primiparous Holstein cow, no barley grains in diet. Metabolite measured by ICP-MS.</comment>
      <references>
        <reference>
          <reference_text>Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378.</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Semimembranosus Muscle</biospecimen>
      <concentration_value>0.009 +/- 0.001</concentration_value>
      <concentration_units>nmol/g of tissue</concentration_units>
      <comment>By ICP-MS</comment>
      <references>
        <reference>
          <reference_text>Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
  </normal_concentrations>
  <chemspider_id>10659555</chemspider_id>
  <foodb_id/>
  <pubchem_compound_id/>
  <drugbank_id/>
  <chebi_id>49948</chebi_id>
  <kegg_id>C06267</kegg_id>
  <pdbe_id/>
  <knapsack_id/>
  <meta_cyc_id/>
  <phenol_explorer_compound_id/>
  <bigg_id/>
  <wikipedia_id>Vanadium</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
    <reference>
      <reference_text>Lopez-Garcia I, Vinas P, Romero-Romero R, Hernandez-Cordoba M: Ion-exchange preconcentration and determination of vanadium in milk samples by electrothermal atomic absorption spectrometry. Talanta. 2009 Jun 15;78(4-5):1458-63. doi: 10.1016/j.talanta.2009.02.045. Epub 2009 Mar 5.</reference_text>
      <pubmed_id>19362217</pubmed_id>
    </reference>
    <reference>
      <reference_text>Z. Dobrzañski et al. The Content of Microelements and Trace Elements in Raw Milk from Cows in the Silesian Region. Polish Journal of Environmental Studies Vol. 14, No 5 (2005), 685-689</reference_text>
    </reference>
    <reference>
      <reference_text>A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)</reference_text>
    </reference>
    <reference>
      <reference_text>Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123</reference_text>
    </reference>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
