<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 23:09:53 UTC</creation_date>
  <update_date>2020-06-04 20:40:31 UTC</update_date>
  <accession>BMDB0004628</accession>
  <secondary_accessions>
    <accession>BMDB04628</accession>
  </secondary_accessions>
  <name>Lead</name>
  <description>Lead, also known as lead, ion (PB2+) or lead (ii) ion, belongs to the class of inorganic compounds known as homogeneous post-transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a post-transition metal atom. Lead exists as a solid, possibly soluble (in water), and possibly neutral molecule. Lead is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound.</description>
  <synonyms>
    <synonym>LEAD (II) ion</synonym>
    <synonym>Lead, ion (PB2+)</synonym>
    <synonym>Pb</synonym>
    <synonym>PB(2+)</synonym>
    <synonym>PB2+</synonym>
    <synonym>Glover</synonym>
    <synonym>haro Mix MH-204</synonym>
    <synonym>Lead ion (PB2+)</synonym>
    <synonym>Lead(2+) ion</synonym>
    <synonym>Omaha</synonym>
    <synonym>Plumbum</synonym>
    <synonym>Methyl 2-bromo-6-(((2-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-((4-(4-nitrophenyl)-1,3-thiazol-2-yl)amino)ethyl)sulfanyl)-methyl)-5-hydroxy-3-methoxybenzoate</synonym>
    <synonym>82PB</synonym>
    <synonym>Blei</synonym>
    <synonym>Plomb</synonym>
    <synonym>Plomo</synonym>
  </synonyms>
  <chemical_formula>Pb</chemical_formula>
  <average_molecular_weight>207.2</average_molecular_weight>
  <monisotopic_moleculate_weight>207.97663585</monisotopic_moleculate_weight>
  <iupac_name>λ²-lead(2+) ion</iupac_name>
  <traditional_iupac>λ²-lead(2+) ion</traditional_iupac>
  <cas_registry_number>7439-92-1</cas_registry_number>
  <smiles>[Pb++]</smiles>
  <inchi>InChI=1S/Pb/q+2</inchi>
  <inchikey>RVPVRDXYQKGNMQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as homogeneous post-transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a post-transition metal atom.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous metal compounds</super_class>
    <class>Homogeneous post-transition metal compounds</class>
    <sub_class/>
    <direct_parent>Homogeneous post-transition metal compounds</direct_parent>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Homogeneous post-transition metal</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
      <external_descriptor>a cation</external_descriptor>
      <external_descriptor>divalent metal cation</external_descriptor>
      <external_descriptor>lead cation</external_descriptor>
      <external_descriptor>monoatomic dication</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
    <property>
      <kind>melting_point</kind>
      <value>327.5 °C</value>
      <source/>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.03</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>λ²-lead(2+) ion</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>207.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>207.97663585</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Pb++]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>Pb</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/Pb/q+2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RVPVRDXYQKGNMQ-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>44124</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>44125</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>44126</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>120093</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>120094</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>120095</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
    <concentration>
      <biospecimen>Liver</biospecimen>
      <concentration_value>0.019 +/- 0.003</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>0.0203 +/- 0.000965</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>0.00623 +/- 0.000338</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>0.0203 +/- 0.000483</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>0.0111 +/- 0.000965</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>0.00820 +/- 0.000965</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>0.0106 +/- 0.00145</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>0.03 - 0.7</concentration_value>
      <concentration_units>uM</concentration_units>
      <references>
        <reference>
          <reference_text>G.K. Murthy, U. Rhea, J.T.Peeler. Rubidium and Lead Content of Market Milk. Journal of Dairy Science. 50(5), May 1967, p. 651-654</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0338 - 0.444</concentration_value>
      <concentration_units>uM</concentration_units>
      <references>
        <reference>
          <reference_text>Najarnezhad V, Jalilzadeh-Amin G, Anassori E, Zeinali V: Lead and cadmium in raw buffalo, cow and ewe milk from west Azerbaijan, Iran. Food Addit Contam Part B Surveill. 2015;8(2):123-7. doi: 10.1080/19393210.2015.1007396. Epub 2015 Mar 25.</reference_text>
          <pubmed_id>25588978</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00869</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Whole milk</comment>
      <references>
        <reference>
          <reference_text>Ostapczuk P, Valenta P, Rutzel H, Nurnberg HW: Application of differential pulse anodic stripping voltammetry to the determination of heavy metals in environmental samples. Sci Total Environ. 1987 Feb;60:1-16.</reference_text>
          <pubmed_id>3563481</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00265 - 0.0903</concentration_value>
      <concentration_units>uM</concentration_units>
      <references>
        <reference>
          <reference_text>Sola-Larrañaga C., Navarro-Blasco I. 2009. Chemometric analysis of minerals and trace elements in raw cow milk from the community of Navarra, Spain. Volume 112, Issue 1, Pages 189-196</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00473 - 0.0215</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Raw milk from Taiwan</comment>
      <references>
        <reference>
          <reference_text>Jeng SL, Lee SJ, Lin SY: Determination of cadmium and lead in raw milk by graphite furnace atomic absorption spectrophotometer. J Dairy Sci. 1994 Apr;77(4):945-9. doi: 10.3168/jds.S0022-0302(94)77030-2.</reference_text>
          <pubmed_id>8201052</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.00820 +/- 0.00671</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Commercial milk</comment>
      <references>
        <reference>
          <reference_text>Tripathi RM, Raghunath R, Sastry VN, Krishnamoorthy TM: Daily intake of heavy metals by infants through milk and milk products. Sci Total Environ. 1999 Mar 9;227(2-3):229-35.</reference_text>
          <pubmed_id>10231985</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.020 +/- 0.001</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>0.02 +/- 0.01</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>0.020 +/- 0.002</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>0.02 +/- 0.01</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>0.193 - 0.772</concentration_value>
      <concentration_units>uM</concentration_units>
      <references>
        <reference>
          <reference_text>Semaghiul Birghila, Simona Dobrinas, Gabriela Stanciu and Alina Soceanu. Determination of major and minor elements in milk through ICP-AES. Environmental Engineering and Management Journal. November/December 2008, Vol.7, No.6, 805-808</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Testis</biospecimen>
      <concentration_value>0.014 +/- 0.003</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>
  <kegg_id>C06696</kegg_id>
  <chemspider_id>4509317</chemspider_id>
  <pubchem_compound_id>5352425</pubchem_compound_id>
  <drugbank_id/>
  <phenol_explorer_compound_id/>
  <foodb_id>FDB003777</foodb_id>
  <knapsack_id/>
  <meta_cyc_id/>
  <bigg_id/>
  <wikipedia_id>Lead</wikipedia_id>
  <metlin_id/>
  <pdbe_id></pdbe_id>
  <chebi_id>25016</chebi_id>
  <synthesis_reference/>
  <general_references>
    <reference>
      <reference_text>Ostapczuk P, Valenta P, Rutzel H, Nurnberg HW: Application of differential pulse anodic stripping voltammetry to the determination of heavy metals in environmental samples. Sci Total Environ. 1987 Feb;60:1-16.</reference_text>
      <pubmed_id>3563481</pubmed_id>
    </reference>
    <reference>
      <reference_text>Jeng SL, Lee SJ, Lin SY: Determination of cadmium and lead in raw milk by graphite furnace atomic absorption spectrophotometer. J Dairy Sci. 1994 Apr;77(4):945-9. doi: 10.3168/jds.S0022-0302(94)77030-2.</reference_text>
      <pubmed_id>8201052</pubmed_id>
    </reference>
    <reference>
      <reference_text>Tripathi RM, Raghunath R, Sastry VN, Krishnamoorthy TM: Daily intake of heavy metals by infants through milk and milk products. Sci Total Environ. 1999 Mar 9;227(2-3):229-35.</reference_text>
      <pubmed_id>10231985</pubmed_id>
    </reference>
    <reference>
      <reference_text>Najarnezhad V, Jalilzadeh-Amin G, Anassori E, Zeinali V: Lead and cadmium in raw buffalo, cow and ewe milk from west Azerbaijan, Iran. Food Addit Contam Part B Surveill. 2015;8(2):123-7. doi: 10.1080/19393210.2015.1007396. Epub 2015 Mar 25.</reference_text>
      <pubmed_id>25588978</pubmed_id>
    </reference>
    <reference>
      <reference_text>Semaghiul Birghila, Simona Dobrinas, Gabriela Stanciu and Alina Soceanu. Determination of major and minor elements in milk through ICP-AES. Environmental Engineering and Management Journal. November/December 2008, Vol.7, No.6, 805-808</reference_text>
    </reference>
    <reference>
      <reference_text>G.K. Murthy, U. Rhea, J.T.Peeler. Rubidium and Lead Content of Market Milk. Journal of Dairy Science. 50(5), May 1967, p. 651-654</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>
    <reference>
      <reference_text>Sola-Larrañaga C., Navarro-Blasco I. 2009. Chemometric analysis of minerals and trace elements in raw cow milk from the community of Navarra, Spain. Volume 112, Issue 1, Pages 189-196</reference_text>
    </reference>
  </general_references>
  <protein_associations>
    <protein>
      <protein_accession>BMDBP01615</protein_accession>
      <name>TIR domain-containing adapter molecule 1</name>
      <uniprot_id>Q4JF29</uniprot_id>
      <gene_name>TICAM1</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
  </protein_associations>
</metabolite>
