<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:13:02 UTC</creation_date>
  <update_date>2019-11-26 03:14:41 UTC</update_date>
  <accession>FDB017341</accession>
  <name>Ananasic acid</name>
  <description>Constituent of pineapple stems

Emtricitabine is a nucleoside reverse transcriptase inhibitor (NRTI) with activity against Human Immunodeficiency Virus Type 1 (HIV-1). Emtricitabine helps to block HIV reverse transcriptase, a chemical in your body (enzyme) that is needed for HIV to multiply. Emtricitabine is always used with other anti-HIV medicines to treat people with HIV infection. Emtricitabine may lower the amount of HIV in the blood (viral load). Emtricitabine may also help to increase the number of T cells called CD4 cells. Lowering the amount of HIV in the blood lowers the chance of death or infections that happen when your immune system is weak (opportunistic infections). People taking emtricitabine may still get opportunistic infections or other conditions that happen with HIV infection. Ananasic acid is found in pineapple and fruits.</description>
  <synonyms>
    <synonym>(-)-2'-Deoxy-5-fluoro-3'-thiacytidine</synonym>
    <synonym>(-)-2',3'-Dideoxy-5-fluoro-3'-thiacytidine</synonym>
    <synonym>(-)-FTC</synonym>
    <synonym>1-(2-(Hydroxymethyl)oxathiolan-5-yl)-5-fluorocytosine</synonym>
    <synonym>2-FTC</synonym>
    <synonym>2'-Deoxy-5-fluoro-3'-oxa-4'-thiocytidine</synonym>
    <synonym>2'-Deoxy-5-fluoro-3'-thiacytidine</synonym>
    <synonym>2',3'-Dideoxy-5-fluoro-3'-thiacytidine</synonym>
    <synonym>3'-Thia-2'.3'-dideoxy-5-fluorocytidine</synonym>
    <synonym>3b,11a,15a-Trihydroxycycloart-24E-en-26-oic acid</synonym>
    <synonym>5-Fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine</synonym>
    <synonym>5-Fluoro-2'-deoxy-3'-thiacytidine</synonym>
    <synonym>5-Fluoro-2'-deoxy-3'-thiacytidine [FDA 233A]</synonym>
    <synonym>Coviracil</synonym>
    <synonym>Dotfc</synonym>
    <synonym>Emtricitabine</synonym>
    <synonym>Emtricitabine (jan/usan/inn)</synonym>
    <synonym>Emtriva</synonym>
    <synonym>Emtriva (TN)</synonym>
    <synonym>ETV</synonym>
    <synonym>FTC, (-)-</synonym>
    <synonym>Racivir</synonym>
    <synonym>RCV</synonym>
    <synonym>Truvada</synonym>
  </synonyms>
  <chemical_formula>C30H48O5</chemical_formula>
  <average_molecular_weight>488.6991</average_molecular_weight>
  <monisotopic_moleculate_weight>488.350174646</monisotopic_moleculate_weight>
  <iupac_name>(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid</iupac_name>
  <traditional_iupac>(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid</traditional_iupac>
  <cas_registry_number>60877-02-3</cas_registry_number>
  <smiles>CC(CC\C=C(/C)C(O)=O)C1CC(O)C2(C)C3CCC4C5(CC35C(O)CC12C)CCC(O)C4(C)C</smiles>
  <inchi>InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+</inchi>
  <inchikey>ITIWNCJDHYQADX-GIJQJNRQSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.</description>
    <direct_parent>Cycloartanols and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Steroids and steroid derivatives</class>
    <sub_class>Cycloartanols and derivatives</sub_class>
    <molecular_framework>Aliphatic homopolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>11-hydroxysteroids</alternative_parent>
      <alternative_parent>3-hydroxysteroids</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Cyclic alcohols and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydroxy fatty acids</alternative_parent>
      <alternative_parent>Medium-chain fatty acids</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Steroid acids</alternative_parent>
      <alternative_parent>Trihydroxy bile acids, alcohols and derivatives</alternative_parent>
      <alternative_parent>Triterpenoids</alternative_parent>
      <alternative_parent>Unsaturated fatty acids</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>11-hydroxysteroid</substituent>
      <substituent>15-hydroxysteroid</substituent>
      <substituent>3-hydroxysteroid</substituent>
      <substituent>9b,19-cyclo-lanostane-skeleton</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic homopolycyclic compound</substituent>
      <substituent>Bile acid, alcohol, or derivatives</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Cyclic alcohol</substituent>
      <substituent>Cycloartane-skeleton</substituent>
      <substituent>Cycloartanol-skeleton</substituent>
      <substituent>Fatty acid</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxy bile acid, alcohol, or derivatives</substituent>
      <substituent>Hydroxy fatty acid</substituent>
      <substituent>Hydroxysteroid</substituent>
      <substituent>Medium-chain fatty acid</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Polyol</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Steroid acid</substituent>
      <substituent>Trihydroxy bile acid, alcohol, or derivatives</substituent>
      <substituent>Triterpenoid</substituent>
      <substituent>Unsaturated fatty acid</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.98</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.67</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.04e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 194-197.5°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>4.28</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>4.58</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>0.027</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(2E)-2-methyl-6-{6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl}hept-2-enoic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>488.6991</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>488.350174646</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(CC\C=C(/C)C(O)=O)C1CC(O)C2(C)C3CCC4C5(CC35C(O)CC12C)CCC(O)C4(C)C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C30H48O5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>ITIWNCJDHYQADX-GIJQJNRQSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>97.99</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>136.78</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>57.77</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</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>10873</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>45689</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>98763</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>98764</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>98765</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>163761</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>163762</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>163763</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB38116</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x00007f08c5b69c50&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Pineapple</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Ananas comosus</name_scientific>
      <ncbi_taxonomy_id>4615</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
