<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:05:40 UTC</creation_date>
  <update_date>2018-05-28 22:16:54 UTC</update_date>
  <accession>FDB003153</accession>
  <name>Glycerol tritetracosanoate</name>
  <description>Probable constituent of fats.</description>
  <synonyms>
    <synonym>1-Lignoceroyl-2-lignoceroyl-3-lignoceroyl-glycerol</synonym>
    <synonym>1-Tetracosanoyl-2-tetracosanoyl-3-tetracosanoyl-glycerol</synonym>
    <synonym>1,2,3-Propanetriyl tetracosanoate, 9CI</synonym>
    <synonym>TAG(24:0/24:0/24:0)</synonym>
    <synonym>TAG(72:0)</synonym>
    <synonym>TG(72:0)</synonym>
    <synonym>Tracylglycerol(24:0/24:0/24:0)</synonym>
    <synonym>Tracylglycerol(72:0)</synonym>
    <synonym>Trilignocerin</synonym>
  </synonyms>
  <chemical_formula>C75H146O6</chemical_formula>
  <average_molecular_weight>1143.9581</average_molecular_weight>
  <monisotopic_moleculate_weight>1143.111942404</monisotopic_moleculate_weight>
  <iupac_name>1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate</iupac_name>
  <traditional_iupac>1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate</traditional_iupac>
  <cas_registry_number>56933-26-7</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC</smiles>
  <inchi>InChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3</inchi>
  <inchikey>KNXWLXDVNAYUHZ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.</description>
    <direct_parent>Triacylglycerols</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Glycerolipids</class>
    <sub_class>Triradylcglycerols</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Fatty acid esters</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Tricarboxylic acids and derivatives</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Fatty acid ester</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Triacyl-sn-glycerol</substituent>
      <substituent>Tricarboxylic acid or derivatives</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>Solid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>10.45</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-7.96</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.25e-05 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 86°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>29.59</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-6.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>1143.9581</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>1143.111942404</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C75H146O6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>KNXWLXDVNAYUHZ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>78.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>351.71</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>161.01</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>74</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>0</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>229947</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>571699</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>571700</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>571701</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2280829</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2280830</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2280831</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2295402</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2295403</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2295404</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3032906</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3032907</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3032908</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3043597</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3043598</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3043599</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3099730</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3099731</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3099732</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB47149</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>2-acylglycerol O-acyltransferase 1</name>
      <uniprot_id>Q96PD6</uniprot_id>
      <uniprot_name/>
      <gene_name>MOGAT1</gene_name>
    </enzyme>
    <enzyme>
      <name>2-acylglycerol O-acyltransferase 2</name>
      <uniprot_id>Q3SYC2</uniprot_id>
      <uniprot_name/>
      <gene_name>MOGAT2</gene_name>
    </enzyme>
    <enzyme>
      <name>2-acylglycerol O-acyltransferase 3</name>
      <uniprot_id>Q86VF5</uniprot_id>
      <uniprot_name/>
      <gene_name>MOGAT3</gene_name>
    </enzyme>
    <enzyme>
      <name>Apolipoprotein A-I</name>
      <uniprot_id>P02647</uniprot_id>
      <uniprot_name/>
      <gene_name>APOA1</gene_name>
    </enzyme>
    <enzyme>
      <name>Apolipoprotein B-100</name>
      <uniprot_id>P04114</uniprot_id>
      <uniprot_name/>
      <gene_name>APOB</gene_name>
    </enzyme>
    <enzyme>
      <name>Apolipoprotein E</name>
      <uniprot_id>P02649</uniprot_id>
      <uniprot_name/>
      <gene_name>APOE</gene_name>
    </enzyme>
    <enzyme>
      <name>Carnitine O-palmitoyltransferase 1, liver isoform</name>
      <uniprot_id>P50416</uniprot_id>
      <uniprot_name/>
      <gene_name>CPT1A</gene_name>
    </enzyme>
    <enzyme>
      <name>Carnitine O-palmitoyltransferase 1, muscle isoform</name>
      <uniprot_id>Q92523</uniprot_id>
      <uniprot_name/>
      <gene_name>CPT1B</gene_name>
    </enzyme>
    <enzyme>
      <name>Carnitine O-palmitoyltransferase 2, mitochondrial</name>
      <uniprot_id>P23786</uniprot_id>
      <uniprot_name/>
      <gene_name>CPT2</gene_name>
    </enzyme>
    <enzyme>
      <name>Diacylglycerol O-acyltransferase 1</name>
      <uniprot_id>O75907</uniprot_id>
      <uniprot_name/>
      <gene_name>DGAT1</gene_name>
    </enzyme>
    <enzyme>
      <name>Diacylglycerol O-acyltransferase 2</name>
      <uniprot_id>Q96PD7</uniprot_id>
      <uniprot_name/>
      <gene_name>DGAT2</gene_name>
    </enzyme>
    <enzyme>
      <name>Endothelial lipase</name>
      <uniprot_id>Q9Y5X9</uniprot_id>
      <uniprot_name/>
      <gene_name>LIPG</gene_name>
    </enzyme>
    <enzyme>
      <name>Gastric triacylglycerol lipase</name>
      <uniprot_id>P07098</uniprot_id>
      <uniprot_name/>
      <gene_name>LIPF</gene_name>
    </enzyme>
    <enzyme>
      <name>Hepatic triacylglycerol lipase</name>
      <uniprot_id>P11150</uniprot_id>
      <uniprot_name/>
      <gene_name>LIPC</gene_name>
    </enzyme>
    <enzyme>
      <name>Inactive pancreatic lipase-related protein 1</name>
      <uniprot_id>P54315</uniprot_id>
      <uniprot_name/>
      <gene_name>PNLIPRP1</gene_name>
    </enzyme>
    <enzyme>
      <name>Lipoprotein lipase</name>
      <uniprot_id>P06858</uniprot_id>
      <uniprot_name/>
      <gene_name>LPL</gene_name>
    </enzyme>
    <enzyme>
      <name>Liver carboxylesterase 1</name>
      <uniprot_id>P23141</uniprot_id>
      <uniprot_name/>
      <gene_name>CES1</gene_name>
    </enzyme>
    <enzyme>
      <name>Lysosomal acid lipase/cholesteryl ester hydrolase</name>
      <uniprot_id>P38571</uniprot_id>
      <uniprot_name/>
      <gene_name>LIPA</gene_name>
    </enzyme>
    <enzyme>
      <name>Monoglyceride lipase</name>
      <uniprot_id>Q99685</uniprot_id>
      <uniprot_name/>
      <gene_name>MGLL</gene_name>
    </enzyme>
    <enzyme>
      <name>Pancreatic lipase-related protein 2</name>
      <uniprot_id>P54317</uniprot_id>
      <uniprot_name/>
      <gene_name>PNLIPRP2</gene_name>
    </enzyme>
    <enzyme>
      <name>Pancreatic triacylglycerol lipase</name>
      <uniprot_id>P16233</uniprot_id>
      <uniprot_name/>
      <gene_name>PNLIP</gene_name>
    </enzyme>
    <enzyme>
      <name>Patatin-like phospholipase domain-containing protein 3</name>
      <uniprot_id>Q9NST1</uniprot_id>
      <uniprot_name/>
      <gene_name>PNPLA3</gene_name>
    </enzyme>
    <enzyme>
      <name>Patatin-like phospholipase domain-containing protein 4</name>
      <uniprot_id>P41247</uniprot_id>
      <uniprot_name/>
      <gene_name>PNPLA4</gene_name>
    </enzyme>
    <enzyme>
      <name>Protein disulfide-isomerase</name>
      <uniprot_id>P07237</uniprot_id>
      <uniprot_name/>
      <gene_name>P4HB</gene_name>
    </enzyme>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
