<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:04:50 UTC</creation_date>
  <update_date>2025-11-18 22:28:06 UTC</update_date>
  <accession>FDB001106</accession>
  <name>Pancrelipase</name>
  <description>Food additive and processing agent. Production by controlled fermentation of Aspergillus niger. Found in milk and milk products. It is used in food processing for flavour improvement, e.g. in cheese

Pancrelipase is a form of enzyme therapy for the treatment of various digestive disorders, primarily exocrine pancreatic insufficiency. It is a mixture of three digestive enzymes, amylase, trypsin, and lipase, which are normally produced by the pancreas. Pancrelipase is a form of pancreatin having a elevated content of lipase.</description>
  <synonyms>
    <synonym>Accelerase</synonym>
    <synonym>Alipase</synonym>
    <synonym>Butyrase</synonym>
    <synonym>Cotazym?</synonym>
    <synonym>Creon</synonym>
    <synonym>E.C. 3.1.1.3</synonym>
    <synonym>Entolase</synonym>
    <synonym>Ilozyme</synonym>
    <synonym>Lipancreatin</synonym>
    <synonym>Lipase</synonym>
    <synonym>Pancrease?</synonym>
    <synonym>Pancrelipase, USAN</synonym>
    <synonym>Prolipase</synonym>
    <synonym>RoBile</synonym>
    <synonym>Triacylglycerol lipase</synonym>
    <synonym>Triglyceride lipase</synonym>
    <synonym>Zymase</synonym>
  </synonyms>
  <chemical_formula>C8H8Na2O5</chemical_formula>
  <average_molecular_weight>230.127</average_molecular_weight>
  <monisotopic_moleculate_weight>230.01671192</monisotopic_moleculate_weight>
  <iupac_name>disodium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate</iupac_name>
  <traditional_iupac>disodium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate</traditional_iupac>
  <cas_registry_number>9001-62-1</cas_registry_number>
  <smiles>[Na+].[Na+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O</smiles>
  <inchi>InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2</inchi>
  <inchikey>XRHVZWWRFMCBAZ-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.</description>
    <direct_parent>Dicarboxylic 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>Dicarboxylic acids and derivatives</sub_class>
    <molecular_framework>Aliphatic heteropolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid salts</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Dialkyl ethers</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Tetrahydrofurans</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic heteropolycyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid salt</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Tetrahydrofuran</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Pesticides</external_descriptor>
      <external_descriptor>organic molecular entity</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.17</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.53</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.82e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.19</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>disodium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>230.127</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>230.01671192</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Na+].[Na+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C8H8Na2O5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>XRHVZWWRFMCBAZ-UHFFFAOYSA-L</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>89.49</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>61.28</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>15.89</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1242247</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1242248</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1242249</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1357636</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1357637</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>1357638</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>Cocoa bean</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Theobroma cacao</name_scientific>
      <ncbi_taxonomy_id>3641</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Common wheat</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Triticum aestivum</name_scientific>
      <ncbi_taxonomy_id>4565</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Fig</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Ficus carica</name_scientific>
      <ncbi_taxonomy_id>3494</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Flaxseed</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Linum usitatissimum</name_scientific>
      <ncbi_taxonomy_id>4006</ncbi_taxonomy_id>
    </food>
    <food>
      <name>French plantain</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Musa X paradisiaca</name_scientific>
      <ncbi_taxonomy_id>89151</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Horseradish</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Armoracia rusticana</name_scientific>
      <ncbi_taxonomy_id>3704</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Opium poppy</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Papaver somniferum</name_scientific>
      <ncbi_taxonomy_id>3469</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Pepper (Spice)</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Piper nigrum</name_scientific>
      <ncbi_taxonomy_id>13216</ncbi_taxonomy_id>
    </food>
    <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>
