<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 22:55:28 UTC</creation_date>
  <update_date>2020-06-04 20:43:48 UTC</update_date>
  <accession>BMDB0002457</accession>
  <secondary_accessions>
    <accession>BMDB02457</accession>
  </secondary_accessions>
  <name>Nickel</name>
  <description>Nickel, also known as ni2+ or nickel (ii) 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. Nickel exists as a solid, possibly soluble (in water), and possibly neutral molecule. Nickel exists in all living organisms, ranging from bacteria to humans. Nickel is a potentially toxic compound.</description>
  <synonyms>
    <synonym>Ni2+</synonym>
    <synonym>Ni(2+)</synonym>
    <synonym>NICKEL (II) ion</synonym>
    <synonym>Nickel, ion (ni2+)</synonym>
    <synonym>Nickelous ion</synonym>
    <synonym>Ni(II)</synonym>
    <synonym>Carbonyl nickel powder</synonym>
    <synonym>Malleable nickel</synonym>
    <synonym>NI</synonym>
    <synonym>Nichel</synonym>
    <synonym>Nickel 200</synonym>
    <synonym>Nickel 201</synonym>
    <synonym>Nickel 204</synonym>
    <synonym>Nickel 205</synonym>
    <synonym>Nickel 211</synonym>
    <synonym>Nickel 212</synonym>
    <synonym>Nickel 213</synonym>
    <synonym>Nickel 222</synonym>
    <synonym>Nickel 223</synonym>
    <synonym>Nickel 229</synonym>
    <synonym>Nickel 270</synonym>
    <synonym>Nickel particles</synonym>
    <synonym>Nickel sponge</synonym>
    <synonym>Raney alloy</synonym>
    <synonym>Raney nickel</synonym>
  </synonyms>
  <chemical_formula>Ni</chemical_formula>
  <average_molecular_weight>58.6934</average_molecular_weight>
  <monisotopic_moleculate_weight>57.935347922</monisotopic_moleculate_weight>
  <iupac_name>nickel(2+) ion</iupac_name>
  <traditional_iupac>nickel(2+) ion</traditional_iupac>
  <cas_registry_number>7440-02-0</cas_registry_number>
  <smiles>[Ni++]</smiles>
  <inchi>InChI=1S/Ni/q+2</inchi>
  <inchikey>VEQPNABPJHWNSG-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_parent>Inorganic nickel compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Homogeneous transition metal</substituent>
      <substituent>Inorganic nickel compound</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
      <external_descriptor>a cation</external_descriptor>
      <external_descriptor>divalent metal cation</external_descriptor>
      <external_descriptor>monoatomic dication</external_descriptor>
      <external_descriptor>nickel cation</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
    <property>
      <kind>melting_point</kind>
      <value>1455 °C</value>
      <source/>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>nickel(2+) ion</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>58.6934</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>57.935347922</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Ni++]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>Ni</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/Ni/q+2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>VEQPNABPJHWNSG-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>2</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>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23717</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23718</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>23719</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30515</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30516</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>30517</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.114</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, partly skim, conventional (not organic), 1.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.114</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, partly skim, organic, 1.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.137</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Skim milk</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.133</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, skim, 0.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.137</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, skim, organic</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.163</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, whole, 3.5, (UHT), % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.163</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, whole, conventional (not organic), 3.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.163</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, whole, organic, 3.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0279 +/- 0.000341</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>0.208 +/- 0.0341</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>0.0264 +/- 0.000511</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>0.175 +/- 0.00852</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>0.00256 +/- 0.000341</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>0.0682 +/- 0.0170</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>Ruminal Fluid</biospecimen>
      <concentration_value>2 +/- 1</concentration_value>
      <concentration_units>uM</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>Ruminal Fluid</biospecimen>
      <concentration_value>0.12 +/- 0.08</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>
  </normal_concentrations>
  <foodb_id>FDB013444</foodb_id>
  <kegg_id>C19609</kegg_id>
  <chemspider_id>909</chemspider_id>
  <pubchem_compound_id>934</pubchem_compound_id>
  <phenol_explorer_compound_id/>
  <pdbe_id/>
  <chebi_id>49786</chebi_id>
  <drugbank_id/>
  <knapsack_id/>
  <meta_cyc_id/>
  <bigg_id/>
  <wikipedia_id>Nickel</wikipedia_id>
  <metlin_id/>
  <synthesis_reference>Lightner, David A.; Crist, B. Vincent; Kalyanam, Nagabushanam; May, Leslie M.; Jackman, Dennis E. The octant rule. 15. Antioctant effects: synthesis and circular dichroism of 2-exo- and 2-endo-alkylbicyclo[2.2.1]heptan-7-ones and bicyclo[3.2.1]octan-8-one. J. Org. Chem. 1985,50, 3867-3878. DOI: 10.1021/jo00220a037</synthesis_reference>
  <general_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>
    </reference>
    <reference>
      <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
    </reference>
  </general_references>
  <protein_associations>
    <protein>
      <protein_accession>BMDBP00177</protein_accession>
      <name>Ectonucleotide pyrophosphatase/phosphodiesterase family member 2</name>
      <uniprot_id>A1A4K5</uniprot_id>
      <gene_name>ENPP2</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
    <protein>
      <protein_accession>BMDBP00460</protein_accession>
      <name>Polyribonucleotide 5'-hydroxyl-kinase Clp1</name>
      <uniprot_id>A2VE01</uniprot_id>
      <gene_name>CLP1</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
    <protein>
      <protein_accession>BMDBP00477</protein_accession>
      <name>Bis(5'-adenosyl)-triphosphatase</name>
      <uniprot_id>Q1KZG4</uniprot_id>
      <gene_name>FHIT</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
    <protein>
      <protein_accession>BMDBP01245</protein_accession>
      <name>1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase</name>
      <uniprot_id>Q3ZBL1</uniprot_id>
      <gene_name>ADI1</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
    <protein>
      <protein_accession>BMDBP01929</protein_accession>
      <name>Alpha-fetoprotein</name>
      <uniprot_id>Q3SZ57</uniprot_id>
      <gene_name>AFP</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
  </protein_associations>
</metabolite>
