<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:04 UTC</creation_date>
  <update_date>2018-05-28 23:27:32 UTC</update_date>
  <accession>FDB010327</accession>
  <name>Stearyl monoglyceridyl citrate</name>
  <description>It is used as a food additive .</description>
  <synonyms>
    <synonym>Acidan</synonym>
    <synonym>Acidan N 12</synonym>
    <synonym>Axol LC</synonym>
    <synonym>Glycerin monostearate citrate</synonym>
    <synonym>Glycerol stearate citrate</synonym>
    <synonym>Monostearin citrate</synonym>
    <synonym>Poem K 30</synonym>
    <synonym>Sunsoft 621B</synonym>
  </synonyms>
  <chemical_formula>C28H54O12</chemical_formula>
  <average_molecular_weight>582.7212</average_molecular_weight>
  <monisotopic_moleculate_weight>582.361527192</monisotopic_moleculate_weight>
  <iupac_name>3-(carboxymethyl)-3-hydroxypentanedioic acid; octadecanoic acid; propane-1,2,3-triol</iupac_name>
  <traditional_iupac>3-(carboxymethyl)-3-hydroxypentanedioic acid; glycerol; stearic acid</traditional_iupac>
  <cas_registry_number>55840-13-6</cas_registry_number>
  <smiles>OCC(O)CO.OC(=O)CC(O)(CC(O)=O)CC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O</smiles>
  <inchi>InChI=1S/C18H36O2.C7H10O7.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4(9)1-7(14,2-5(10)11)3-6(12)13;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);3-6H,1-2H2</inchi>
  <inchikey>HFJHNGKIVAKCIW-UHFFFAOYSA-N</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/>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Sugar alcohols</alternative_parent>
      <alternative_parent>Tertiary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Polyol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Sugar alcohol</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>7.15</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>4.95</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>3-(carboxymethyl)-3-hydroxypentanedioic acid; octadecanoic acid; propane-1,2,3-triol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>582.7212</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>582.361527192</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OCC(O)CO.OC(=O)CC(O)(CC(O)=O)CC(O)=O.CCCCCCCCCCCCCCCCCC(O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C28H54O12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C18H36O2.C7H10O7.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4(9)1-7(14,2-5(10)11)3-6(12)13;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);3-6H,1-2H2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>HFJHNGKIVAKCIW-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>37.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>86.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>38.64</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>24</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>42838</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>87354</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>87355</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>87356</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>149841</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>149842</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>149843</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB32522</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:0x000055ce316bd500&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
