<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 22:43:01 UTC</creation_date>
  <update_date>2020-06-04 20:22:27 UTC</update_date>
  <accession>BMDB0001247</accession>
  <secondary_accessions>
    <accession>BMDB01247</accession>
  </secondary_accessions>
  <name>Aluminum</name>
  <description>Aluminum, also known as aluminium ion or al(3+), 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. Aluminum is possibly soluble (in water) and possibly neutral.</description>
  <synonyms>
    <synonym>Al(3+)</synonym>
    <synonym>Aluminium ion</synonym>
    <synonym>ALUMINUM ion</synonym>
    <synonym>Al</synonym>
    <synonym>Alloy</synonym>
    <synonym>ALN</synonym>
    <synonym>Alugel</synonym>
    <synonym>Alum</synonym>
    <synonym>Alumen</synonym>
    <synonym>Alumina</synonym>
    <synonym>Alloys</synonym>
  </synonyms>
  <chemical_formula>Al</chemical_formula>
  <average_molecular_weight>26.9815</average_molecular_weight>
  <monisotopic_moleculate_weight>26.981538441</monisotopic_moleculate_weight>
  <iupac_name>aluminium(3+) ion</iupac_name>
  <traditional_iupac>aluminium(3+) ion</traditional_iupac>
  <cas_registry_number/>
  <smiles>[Al+3]</smiles>
  <inchi>InChI=1S/Al/q+3</inchi>
  <inchikey>REDXJYDRNCIFBQ-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>aluminium cation</external_descriptor>
      <external_descriptor>monoatomic aluminium</external_descriptor>
      <external_descriptor>monoatomic trication</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.45</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>aluminium(3+) ion</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>26.9815</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>26.981538441</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Al+3]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>Al</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/Al/q+3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>REDXJYDRNCIFBQ-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>
  </spectra>
  <normal_concentrations>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>43 - 166</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>0.889 - 1.000</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Pasteurized 2% fat (market)</comment>
      <references>
        <reference>
          <reference_text>Koo WW, Kaplan LA, Krug-Wispe SK: Aluminum contamination of infant formulas. JPEN J Parenter Enteral Nutr. 1988 Mar-Apr;12(2):170-3. doi: 10.1177/0148607188012002170.</reference_text>
          <pubmed_id>3361685</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.889 - 1.482</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Pasteurized. skim milk (market)</comment>
      <references>
        <reference>
          <reference_text>Koo WW, Kaplan LA, Krug-Wispe SK: Aluminum contamination of infant formulas. JPEN J Parenter Enteral Nutr. 1988 Mar-Apr;12(2):170-3. doi: 10.1177/0148607188012002170.</reference_text>
          <pubmed_id>3361685</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.889 - 1.0748</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Pasteurized. whole milk (market)</comment>
      <references>
        <reference>
          <reference_text>Koo WW, Kaplan LA, Krug-Wispe SK: Aluminum contamination of infant formulas. JPEN J Parenter Enteral Nutr. 1988 Mar-Apr;12(2):170-3. doi: 10.1177/0148607188012002170.</reference_text>
          <pubmed_id>3361685</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>135 +/- 23</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>148 +/- 5</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>155 +/- 14</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>147 +/- 7</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>0.563 +/- 0.0296</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>0.341 +/- 0.0111</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>0.889 +/- 0.0371</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>0.282 +/- 0.0185</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>0.667 +/- 0.0371</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>0.245 +/- 0.0222</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>43.734 - 154.180</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>8.413 - 11.971</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>Ruminal Fluid</biospecimen>
      <concentration_value>157.0 +/- 5.0</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>
  <kegg_id/>
  <pubchem_compound_id>104727</pubchem_compound_id>
  <drugbank_id/>
  <foodb_id/>
  <chemspider_id/>
  <chebi_id>49470</chebi_id>
  <pdbe_id/>
  <meta_cyc_id/>
  <knapsack_id/>
  <wikipedia_id>Aluminium</wikipedia_id>
  <phenol_explorer_compound_id/>
  <bigg_id/>
  <metlin_id/>
  <synthesis_reference>Kang, B. S.; Kim, W. B.; Park, Y. S.; Yoo, Y. H.  Recovery of aluminum from anthracite ash.    Konghak Nonjip  (1989),  30  57-70. </synthesis_reference>
  <general_references>
    <reference>
      <reference_text>Koo WW, Kaplan LA, Krug-Wispe SK: Aluminum contamination of infant formulas. JPEN J Parenter Enteral Nutr. 1988 Mar-Apr;12(2):170-3. doi: 10.1177/0148607188012002170.</reference_text>
      <pubmed_id>3361685</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>Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113   doi: 10.1016/j.smallrumres.2006.09.013</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>
