<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:12:05 UTC</creation_date>
  <update_date>2019-11-26 03:12:20 UTC</update_date>
  <accession>FDB015852</accession>
  <name>11b-Hydroxygibberellin A7</name>
  <description>Constituent of Eriobotrya japonica (loquat). 11b-Hydroxygibberellin A7 is found in loquat, apple, and fruits.</description>
  <synonyms>
    <synonym>11b-Hydroxygibberellin A7</synonym>
    <synonym>11beta-Hydroxygibberellin A7</synonym>
    <synonym>GA80</synonym>
    <synonym>Gibberellin A80</synonym>
  </synonyms>
  <chemical_formula>C19H22O6</chemical_formula>
  <average_molecular_weight>346.3744</average_molecular_weight>
  <monisotopic_moleculate_weight>346.141638436</monisotopic_moleculate_weight>
  <iupac_name>(1S,2S,3S,5S,8R,9S,10R,11R,12S)-3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid</iupac_name>
  <traditional_iupac>(1S,2S,3S,5S,8R,9S,10R,11R,12S)-3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid</traditional_iupac>
  <cas_registry_number>128053-62-3</cas_registry_number>
  <smiles>[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](C[C@H](O)[C@@]3([H])[C@@]11OC(=O)[C@@]2(C)[C@@H](O)C=C1)C(=C)C4</smiles>
  <inchi>InChI=1S/C19H22O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)/t9?,10-,11-,12+,13+,14+,17+,18+,19+/m0/s1</inchi>
  <inchikey>ITIKZMJAVWOFFK-YBCHDQJDSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position.</description>
    <direct_parent>C19-gibberellin 6-carboxylic acids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Prenol lipids</class>
    <sub_class>Diterpenoids</sub_class>
    <molecular_framework name="Aliphatic heteropolycyclic compounds" source="HMDB" kind=""/>
    <alternative_parents>
    </alternative_parents>
    <substituents>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.34</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.90</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.33e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.17</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>4.16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(1S,2S,3S,5S,8R,9S,10R,11R,12S)-3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-13-ene-9-carboxylic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>346.3744</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>346.141638436</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](C[C@H](O)[C@@]3([H])[C@@]11OC(=O)[C@@]2(C)[C@@H](O)C=C1)C(=C)C4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C19H22O6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C19H22O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)/t9?,10-,11-,12+,13+,14+,17+,18+,19+/m0/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>ITIKZMJAVWOFFK-YBCHDQJDSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>104.06</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>86.46</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>45.83</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>3</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>16386</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>45106</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>302257</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>302258</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>302259</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>344941</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>344942</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>344943</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB36892</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:0x000055ce31fa02f8&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Apple</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Malus pumila</name_scientific>
      <ncbi_taxonomy_id>283210</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Loquat</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Eriobotrya japonica</name_scientific>
      <ncbi_taxonomy_id>32224</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
