<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2011-09-21 00:26:31 UTC</creation_date>
  <update_date>2015-07-21 06:57:35 UTC</update_date>
  <accession>FDB023221</accession>
  <name>LysoPC(10:0)</name>
  <description>1-Decanoyllysolecithin is a glycerophosphocholine. Glycerophosphocholines are a class of glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the SN-1 and SN-2 positions. fatty acids containing 16, 18 and 20 carbons are the most common. (LipidMAPS) [HMDB]</description>
  <synonyms>
    <synonym>1-Capryl-2-lysoatidylcholine</synonym>
    <synonym>1-Capryl-2-lysophosphatidylcholine</synonym>
    <synonym>1-Capryl-L-alpha-orylcholine</synonym>
    <synonym>1-Capryl-L-alpha-phosphorylcholine</synonym>
    <synonym>1-Decanoyl-sn-glycero-3-ocholine</synonym>
    <synonym>1-decanoyl-sn-glycero-3-phosphocholine</synonym>
    <synonym>1-Decanoyl-sn-glycerol-3-orylcholine</synonym>
    <synonym>1-Decanoyl-sn-glycerol-3-phosphorylcholine</synonym>
    <synonym>1-Decanoyllysolecithin</synonym>
    <synonym>Decanoyl lysolecithin</synonym>
    <synonym>LPC(10:0/0:0)</synonym>
    <synonym>LyPC(10:0)</synonym>
    <synonym>LyPC(10:0/0:0)</synonym>
    <synonym>Lysoatidylcholine(10:0)</synonym>
    <synonym>Lysoatidylcholine(10:0/0:0)</synonym>
    <synonym>LysoPC(10:0)</synonym>
    <synonym>LysoPC(10:0/0:0)</synonym>
    <synonym>Lysophosphatidylcholine(10:0)</synonym>
    <synonym>Lysophosphatidylcholine(10:0/0:0)</synonym>
    <synonym>LysoPIC(10:0/0:0)</synonym>
  </synonyms>
  <chemical_formula>C18H39NO7P</chemical_formula>
  <average_molecular_weight>412.4785</average_molecular_weight>
  <monisotopic_moleculate_weight>412.246414119</monisotopic_moleculate_weight>
  <iupac_name>[(2R)-3-(decanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid</iupac_name>
  <traditional_iupac>1-decanoyllysolecithin</traditional_iupac>
  <cas_registry_number>22248-63-1</cas_registry_number>
  <smiles>[H][C@@](O)(COC(=O)CCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C</smiles>
  <inchi>InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1</inchi>
  <inchikey>SECPDKKEUKDCPG-QGZVFWFLSA-O</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.</description>
    <direct_parent>1-acyl-sn-glycero-3-phosphocholines</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Glycerophospholipids</class>
    <sub_class>Glycerophosphocholines</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_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>Fatty acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic cations</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>Secondary alcohols</alternative_parent>
      <alternative_parent>Tetraalkylammonium salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-acyl-sn-glycero-3-phosphocholine</substituent>
      <substituent>Alcohol</substituent>
      <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>Dialkyl phosphate</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic cation</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>Secondary alcohol</substituent>
      <substituent>Tetraalkylammonium salt</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>Solid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.17e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1.5</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>-3.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>[(2R)-3-(decanoyloxy)-2-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>412.4785</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>412.246414119</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[H][C@@](O)(COC(=O)CCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C18H39NO7P</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/p+1/t17-/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>SECPDKKEUKDCPG-QGZVFWFLSA-O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>102.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>115.79</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>45.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>448154</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>2956</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>38650</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB03752</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>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
    <enzyme>
      <name>60 kDa lysophospholipase</name>
      <uniprot_id>Q86U10</uniprot_id>
      <uniprot_name/>
      <gene_name>ASPG</gene_name>
    </enzyme>
    <enzyme>
      <name>Eosinophil lysophospholipase</name>
      <uniprot_id>Q05315</uniprot_id>
      <uniprot_name/>
      <gene_name>CLC</gene_name>
    </enzyme>
    <enzyme>
      <name>Lysophosphatidylcholine acyltransferase 2</name>
      <uniprot_id>Q7L5N7</uniprot_id>
      <uniprot_name/>
      <gene_name>LPCAT2</gene_name>
    </enzyme>
    <enzyme>
      <name>Lysophospholipid acyltransferase 5</name>
      <uniprot_id>Q6P1A2</uniprot_id>
      <uniprot_name/>
      <gene_name>LPCAT3</gene_name>
    </enzyme>
    <enzyme>
      <name>Platelet-activating factor acetylhydrolase</name>
      <uniprot_id>Q13093</uniprot_id>
      <uniprot_name/>
      <gene_name>PLA2G7</gene_name>
    </enzyme>
    <enzyme>
      <name>Platelet-activating factor acetylhydrolase 2, cytoplasmic</name>
      <uniprot_id>Q99487</uniprot_id>
      <uniprot_name/>
      <gene_name>PAFAH2</gene_name>
    </enzyme>
    <enzyme>
      <name>Platelet-activating factor acetylhydrolase IB subunit beta</name>
      <uniprot_id>P68402</uniprot_id>
      <uniprot_name/>
      <gene_name>PAFAH1B2</gene_name>
    </enzyme>
    <enzyme>
      <name>Platelet-activating factor acetylhydrolase IB subunit gamma</name>
      <uniprot_id>Q15102</uniprot_id>
      <uniprot_name/>
      <gene_name>PAFAH1B3</gene_name>
    </enzyme>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
