<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:24 UTC</creation_date>
  <update_date>2019-11-26 03:17:33 UTC</update_date>
  <accession>FDB019502</accession>
  <name>3-Oxododecanoic acid glycerides</name>
  <description>It is used as a food additive . 3-Oxododecanoic acid glycerides is found in milk and milk products.</description>
  <synonyms>
    <synonym>3-Oxododecanoic acid glyceride</synonym>
    <synonym>FEMA 3768</synonym>
    <synonym>Glycerol 3-oxododecanoate</synonym>
  </synonyms>
  <chemical_formula>C15H29O6</chemical_formula>
  <average_molecular_weight>305.3872</average_molecular_weight>
  <monisotopic_moleculate_weight>305.19641366</monisotopic_moleculate_weight>
  <iupac_name>propane-1,2,3-triol 3-oxododecanoate</iupac_name>
  <traditional_iupac>glycerol 3-oxododecanoate</traditional_iupac>
  <cas_registry_number>128362-26-5</cas_registry_number>
  <smiles>OCC(O)CO.CCCCCCCCCC(=O)CC([O-])=O</smiles>
  <inchi>InChI=1S/C12H22O3.C3H8O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;4-1-3(6)2-5/h2-10H2,1H3,(H,14,15);3-6H,1-2H2/p-1</inchi>
  <inchikey>CVKKYCUFKRXUJN-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12  carbon atoms long side chain.</description>
    <direct_parent>Medium-chain keto acids and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Keto acids and derivatives</class>
    <sub_class>Medium-chain keto acids and derivatives</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>1,3-dicarbonyl compounds</alternative_parent>
      <alternative_parent>Beta-keto acids and derivatives</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Ketones</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic anions</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Sugar alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1,3-dicarbonyl compound</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Beta-keto acid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Medium-chain keto acid</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic anion</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Polyol</substituent>
      <substituent>Sugar alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.81</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>4.44</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-7.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>propane-1,2,3-triol 3-oxododecanoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>305.3872</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>305.19641366</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OCC(O)CO.CCCCCCCCCC(=O)CC([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C15H29O6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C12H22O3.C3H8O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;4-1-3(6)2-5/h2-10H2,1H3,(H,14,15);3-6H,1-2H2/p-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>CVKKYCUFKRXUJN-UHFFFAOYSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>57.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>70.21</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>25.21</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>46594</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>65370</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>65371</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>65372</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>122760</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>122761</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>122762</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB39847</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce317a95e0&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Milk and milk products</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>fatty</name>
    </flavor>
    <flavor>
      <name>mild</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
