<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:06:45 UTC</creation_date>
  <update_date>2025-11-18 22:59:34 UTC</update_date>
  <accession>FDB005600</accession>
  <name>Nitrogenase</name>
  <description> Nitrogenase can be found in soy bean, which makes nitrogenase a potential biomarker for the consumption of this food product. Nitrogenases are enzymes (EC 1.18.6.1EC 1.19.6.1) that are produced by certain bacteria, such as cyanobacteria (blue-green algae). These enzymes are responsible for the reduction of nitrogen (N2) to ammonia (NH3). Nitrogenases are the only family of enzymes known to catalyze this reaction, which is a key step in the process of nitrogen fixation. Nitrogen fixation is required for all forms of life, with nitrogen being essential for the biosynthesis of molecules (nucleotides, amino acids) that create plants, animals and other organisms .</description>
  <synonyms>
    <synonym>Molybdoferredoxin</synonym>
  </synonyms>
  <chemical_formula>C7H19Fe7MoNO7S9</chemical_formula>
  <average_molecular_weight>1004.67</average_molecular_weight>
  <monisotopic_moleculate_weight>1006.314790954</monisotopic_moleculate_weight>
  <iupac_name>3-carboxy-3-hydroxyhexanedioate heptairon molybdenum azanide nonasulfanide</iupac_name>
  <traditional_iupac>3-hydroxy-3-carboxyadipate heptairon molybdenum azanide nonasulfanide</traditional_iupac>
  <cas_registry_number/>
  <smiles>[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo].OC(=O)C(O)(CCC([O-])=O)CC([O-])=O</smiles>
  <inchi>InChI=1S/C7H10O7.7Fe.Mo.H2N.9H2S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;10*1H2/q;;;;;;;;;-1;;;;;;;;;/p-11</inchi>
  <inchikey>OUNCJAISYHCMSR-UHFFFAOYSA-C</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.</description>
    <direct_parent>Tricarboxylic acids and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Tricarboxylic acids and derivatives</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alpha hydroxy acids and derivatives</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic anions</alternative_parent>
      <alternative_parent>Organic nitrogen compounds</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic transition metal salts</alternative_parent>
      <alternative_parent>Tertiary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-hydroxy acid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxy acid</substituent>
      <substituent>Organic anion</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic transition metal salt</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Tertiary alcohol</substituent>
      <substituent>Tricarboxylic acid or derivatives</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.09</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>3-carboxy-3-hydroxyhexanedioate heptairon molybdenum azanide nonasulfanide</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>1004.67</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>1006.314790954</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo].OC(=O)C(O)(CCC([O-])=O)CC([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C7H19Fe7MoNO7S9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C7H10O7.7Fe.Mo.H2N.9H2S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;10*1H2/q;;;;;;;;;-1;;;;;;;;;/p-11</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>OUNCJAISYHCMSR-UHFFFAOYSA-C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>137.79</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>62.05</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>16.72</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>-12</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>71271</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>71272</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>71273</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>129912</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>129913</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>129914</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Soy bean</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Glycine max</name_scientific>
      <ncbi_taxonomy_id>3847</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
