<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:12:01 UTC</creation_date>
  <update_date>2026-04-17 19:15:22 UTC</update_date>
  <accession/>
  <common_name>LECITHIN</common_name>
  <class>SmallMolecule</class>
  <description>LECITHIN belongs to the glycerophosphocholines, a subclass of glycerophospholipids within the organic compounds. With an average molecular weight of 677.95 g/mol, LECITHIN is a heavy molecule with the chemical formula C36H72NO8P.

This compound serves a wide variety of industrial roles and uses. It is utilized as a surfactant, emulsifier, anti-static agent, and anti-caking agent. In industrial applications, it functions as a softener, conditioner, humectant, drier, and thickening agent. Additionally, it is employed as a pharmaceutical excipient, an antioxidant, a lubricating agent, and as a fragrance, flavouring, and nutrient.

LECITHIN is found in or released from ten recorded sources across different sectors. In the context of food, food processing, and cookware, it is associated with the preparation of malt, vinegar, wine or sparkling wine, the processing of fish, and molasses and the treatment of molasses. Within the category of electrical and electronic equipment, it is linked to auxiliary devices, adjustable resistors, and thin magnetic films. Furthermore, it is found in household cleaning and consumer products, specifically in other smoking requisites and non electric simulated smoking devices.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Lecithins</synonym>
    <synonym>Phosphatidylcholine</synonym>
    <synonym>Phosphatidylserine</synonym>
  </synonyms>
  <chemical_formula>C36H72NO8P</chemical_formula>
  <average_molecular_weight>677.945</average_molecular_weight>
  <monisotopic_moleculate_weight>677.49955528</monisotopic_moleculate_weight>
  <iupac_name>(2-{[2,3-bis(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium</iupac_name>
  <traditional_iupac>Cho</traditional_iupac>
  <cas_registry_number>8002-43-5</cas_registry_number>
  <smiles>CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles>
  <inchi>InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3</inchi>
  <inchikey>CITHEXJVPOWHKC-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Glycerophospholipids</class>
    <sub_class>Glycerophosphocholines</sub_class>
    <direct_parent>Phosphatidylcholines</direct_parent>
    <alternate_parents>
      <alternative_parent>Amines</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Dialkyl phosphates</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Fatty acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic salts</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phosphocholines</alternative_parent>
      <alternative_parent>Tetraalkylammonium salts</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl phosphate</substituent>
      <substituent>Amine</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Diacylglycero-3-phosphocholine</substituent>
      <substituent>Dialkyl phosphate</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic phosphoric acid derivative</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phosphocholine</substituent>
      <substituent>Phosphoric acid ester</substituent>
      <substituent>Quaternary ammonium salt</substituent>
      <substituent>Tetraalkylammonium salt</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>phosphatidylcholine</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Phosphatidylcholine Biosynthesis PC(16:0/18:2(9Z,12Z))</name>
      <smpdb_id>SMP0014311</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Phosphatidylethanolamine Biosynthesis PE(16:0/18:2(9Z,12Z))</name>
      <smpdb_id>SMP0015151</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.57</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-7.26</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.03e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>6.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>1.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-6.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(2-{[2,3-bis(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>677.945</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>677.49955528</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C36H72NO8P</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CITHEXJVPOWHKC-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>111.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>197.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>82.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bd0175288&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB11283</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>5287971</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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  </targets>
</compound>
