<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>2.0</version>
  <creation_date>2015-07-03 14:04:20 -0600</creation_date>
  <update_date>2015-08-05 16:22:05 -0600</update_date>
  <accession>ECMDB23932</accession>
  <m2m_id>M2MDB006041</m2m_id>
  <name>Alkane-alpha,omega-diamine</name>
  <description>A primary diamine in which the two amino groups are separated by one or more methylene groups</description>
  <synonyms>
    <synonym>Alkane-a,omega-diamine</synonym>
    <synonym>Alkane-α,omega-diamine</synonym>
    <synonym>Diaminomethane</synonym>
    <synonym>Diaminomethane dihydrochloride</synonym>
  </synonyms>
  <chemical_formula>(CH2)nH4N2</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight/>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number/>
  <smiles>NCN</smiles>
  <inchi>InChI=1S/CH6N2/c2-1-3/h1-3H2</inchi>
  <inchikey>RTWNYYOXLSILQN-UHFFFAOYSA-N</inchikey>
  <state/>
  <cellular_locations>
  </cellular_locations>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-2.18</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>1.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.58e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>smiles</kind>
    <value>NCN</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>(CH2)nH4N2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/CH6N2/c2-1-3/h1-3H2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>RTWNYYOXLSILQN-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
    <pathway>
      <name>Arginine and proline metabolism</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>ec00330</kegg_map_id>
      <subject/>
    </pathway>
    <pathway>
      <name>Metabolic pathways</name>
      <description/>
      <pathwhiz_id/>
      <kegg_map_id>eco01100</kegg_map_id>
      <subject/>
    </pathway>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>1086355</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25694</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25695</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25696</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>32252</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>32253</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>32254</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id>C03687</kegg_id>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <foodb_id/>
  <general_references>
  </general_references>
  <synthesis_reference/>
  <msds_url/>
  <enzymes>
  </enzymes>
  <transporters>
  </transporters>
  <reactions>
    <reaction_text>Acetyl-CoA + Alkane-alpha,omega-diamine &lt;&gt; Coenzyme A + N-Acetyldiamine</reaction_text>
    <kegg_reaction_id>R03910 </kegg_reaction_id>
    <ecocyc_id/>
    <pw_reaction_id/>
  </reactions>
  <concentrations>
  </concentrations>
</compound>
