<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 22:49:15 UTC</creation_date>
  <update_date>2020-06-04 20:44:53 UTC</update_date>
  <accession>BMDB0001966</accession>
  <secondary_accessions>
    <accession>BMDB01966</accession>
  </secondary_accessions>
  <name>Titanium</name>
  <description>Titanium, also known as titanium alloy or EBT, 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. Titanium exists as a solid, possibly soluble (in water), and possibly neutral molecule.</description>
  <synonyms>
    <synonym>Titanium alloy</synonym>
    <synonym>Alpaste rta 030</synonym>
    <synonym>ATI 24</synonym>
    <synonym>C.P. titanium</synonym>
    <synonym>Contimet 30</synonym>
    <synonym>CP Titanium</synonym>
    <synonym>DAT 1</synonym>
    <synonym>DAT 5E</synonym>
    <synonym>Dentcraft titan ingot</synonym>
    <synonym>EBT</synonym>
    <synonym>EBT (metal)</synonym>
    <synonym>Oremet</synonym>
    <synonym>PTKH 2</synonym>
    <synonym>Smelloff-cutter titanium</synonym>
    <synonym>Titan</synonym>
    <synonym>Titan VT 1-1</synonym>
    <synonym>Titanate</synonym>
    <synonym>Titanium element</synonym>
    <synonym>Titanium fulleride (tic20)</synonym>
    <synonym>Titanium hydride</synonym>
    <synonym>Titanium VT1</synonym>
    <synonym>Titanium(II) hydride</synonym>
    <synonym>Titanium-125</synonym>
    <synonym>Tiunite</synonym>
  </synonyms>
  <chemical_formula>Ti</chemical_formula>
  <average_molecular_weight>47.867</average_molecular_weight>
  <monisotopic_moleculate_weight>47.947947053</monisotopic_moleculate_weight>
  <iupac_name>titanium(4+) ion</iupac_name>
  <traditional_iupac>titanium(4+) ion</traditional_iupac>
  <cas_registry_number>7440-32-6</cas_registry_number>
  <smiles>[Ti+4]</smiles>
  <inchi>InChI=1S/Ti/q+4</inchi>
  <inchikey>LCKIEQZJEYYRIY-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_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
    <property>
      <kind>melting_point</kind>
      <value>1668 °C</value>
      <source/>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>titanium(4+) ion</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>47.867</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>47.947947053</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Ti+4]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>Ti</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/Ti/q+4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LCKIEQZJEYYRIY-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>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>4</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>77601</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>77602</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>77603</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>137769</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>137770</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>137771</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
    <concentration>
      <biospecimen>Liver</biospecimen>
      <concentration_value>2.2 +/- 0.4</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>Longissimus Thoracis Muscle</biospecimen>
      <concentration_value>1.2 +/- 0.2</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>1.128 - 2.173</concentration_value>
      <concentration_units>uM</concentration_units>
      <references>
        <reference>
          <reference_text>Z. Dobrzański, R. Kołacz, H. Górecka, K. Chojnacka, A. Bartkowiak. 2005. The Content of Microelements and Trace Elements in Raw Milk from Cows in the Silesian Region. Pol. J. Environ. Stud. 14(5):685–689</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.73</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>Milk</biospecimen>
      <concentration_value>0.5 +/- 0.1</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>0.4 +/- 0.1</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>0.5 +/- 0.1</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>0.4 +/- 0.1</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>2.402 +/- 0.313</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>1.859 +/- 0.0418</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>3.217 +/- 0.334</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>1.588 +/- 0.0836</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>2.298 +/- 0.334</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>1.316 +/- 0.0836</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>0.836 - 3.969</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>Ruminal Fluid</biospecimen>
      <concentration_value>2.5 +/- 0.4</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>Semimembranosus Muscle</biospecimen>
      <concentration_value>1.3 +/- 0.2</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>Testis</biospecimen>
      <concentration_value>1 +/- 0.2</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/>
  <foodb_id>FDB003789</foodb_id>
  <drugbank_id/>
  <chemspider_id>102881</chemspider_id>
  <pubchem_compound_id>114942</pubchem_compound_id>
  <knapsack_id/>
  <pdbe_id/>
  <chebi_id>33341</chebi_id>
  <phenol_explorer_compound_id/>
  <meta_cyc_id/>
  <bigg_id/>
  <wikipedia_id>Titanium</wikipedia_id>
  <metlin_id/>
  <synthesis_reference/>
  <general_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>
    </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>Z. Dobrzański, R. Kołacz, H. Górecka, K. Chojnacka, A. Bartkowiak. 2005. The Content of Microelements and Trace Elements in Raw Milk from Cows in the Silesian Region. Pol. J. Environ. Stud. 14(5):685–689</reference_text>
    </reference>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
