<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:04:59 UTC</creation_date>
  <update_date>2025-11-18 22:31:36 UTC</update_date>
  <accession>FDB001484</accession>
  <name>Tritriacontane</name>
  <description>Tritriacontane, also known as CH3-[CH2]31-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Thus, tritriacontane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Tritriacontane has been detected in cardamoms, garden tomato (var.), and papaya. This could make tritriacontane a potential biomarker for the consumption of these foods. Tritriacontane is also found in Medicago arabica (PMID: 17793563).</description>
  <synonyms>
    <synonym>N-Tritriacontane</synonym>
  </synonyms>
  <chemical_formula>C33H68</chemical_formula>
  <average_molecular_weight>464.893</average_molecular_weight>
  <monisotopic_moleculate_weight>464.532102176</monisotopic_moleculate_weight>
  <iupac_name>tritriacontane</iupac_name>
  <traditional_iupac>tritriacontane</traditional_iupac>
  <cas_registry_number>630-05-7</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles>
  <inchi>InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3</inchi>
  <inchikey>SUJUOAZFECLBOA-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.</description>
    <direct_parent>Alkanes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Hydrocarbons</super_class>
    <class>Saturated hydrocarbons</class>
    <sub_class>Alkanes</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Acyclic alkane</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkane</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Hydrocarbons</external_descriptor>
      <external_descriptor>an alkane</external_descriptor>
      <external_descriptor>long-chain alkane</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>11.10</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-8.01</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.54e-06 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>72 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>15.13</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>tritriacontane</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>464.893</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>464.532102176</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C33H68</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>SUJUOAZFECLBOA-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>153.64</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>69.89</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>30</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</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>2280</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>97563</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>97564</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>97565</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>162309</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>162310</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>162311</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3597499</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3597500</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3597501</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3597502</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3597503</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3597504</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>9751</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Cardamom</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Elettaria cardamomum</name_scientific>
      <ncbi_taxonomy_id>105181</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Garden tomato (var.)</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Solanum lycopersicum var. lycopersicum</name_scientific>
      <ncbi_taxonomy_id>397755</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Papaya</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Carica papaya</name_scientific>
      <ncbi_taxonomy_id>3649</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
