<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:04:53 UTC</creation_date>
  <update_date>2019-11-26 02:56:09 UTC</update_date>
  <accession>FDB001234</accession>
  <name>D-glycero-L-galacto-Octulose</name>
  <description>Present in ripe avocados. D-glycero-L-galacto-Octulose is found in fruits.</description>
  <synonyms>
  </synonyms>
  <chemical_formula>C24H48O24</chemical_formula>
  <average_molecular_weight>720.6235</average_molecular_weight>
  <monisotopic_moleculate_weight>720.253552464</monisotopic_moleculate_weight>
  <iupac_name>1,3,4,5,6,7,8-heptahydroxyoctan-2-one; 2-(hydroxymethyl)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol</iupac_name>
  <traditional_iupac>1,3,4,5,6,7,8-heptahydroxyoctan-2-one; 2-(hydroxymethyl)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol</traditional_iupac>
  <cas_registry_number/>
  <smiles>OCC(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C1OC(O)(CO)C(O)C(O)C1O</smiles>
  <inchi>InChI=1S/3C8H16O8/c9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6;9-1-3(11)4(12)6-5(13)7(14)8(15,2-10)16-6;9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h2*3-7,9-15H,1-2H2;3,5-11,13-16H,1-2H2</inchi>
  <inchikey>JDSQZKVRLZHBQF-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.</description>
    <direct_parent>C-glycosyl compounds</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbohydrates and carbohydrate conjugates</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Acyloins</alternative_parent>
      <alternative_parent>Alpha-hydroxy ketones</alternative_parent>
      <alternative_parent>Beta-hydroxy ketones</alternative_parent>
      <alternative_parent>Hemiacetals</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monosaccharides</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Oxanes</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Tetrahydrofurans</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Acyloin</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>Alpha-hydroxy ketone</substituent>
      <substituent>Beta-hydroxy ketone</substituent>
      <substituent>C-glycosyl compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hemiacetal</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Monosaccharide</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Oxane</substituent>
      <substituent>Polyol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Tetrahydrofuran</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>8.97</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>1,3,4,5,6,7,8-heptahydroxyoctan-2-one; 2-(hydroxymethyl)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>720.6235</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>720.253552464</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OCC(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C1OC(O)(CO)C(O)C(O)C1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C24H48O24</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/3C8H16O8/c9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6;9-1-3(11)4(12)6-5(13)7(14)8(15,2-10)16-6;9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h2*3-7,9-15H,1-2H2;3,5-11,13-16H,1-2H2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>JDSQZKVRLZHBQF-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>150.84</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>48.29</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>21.54</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>14</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>7</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::MsMs</type>
      <spectrum_id>103827</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>103828</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>103829</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>169968</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>169969</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>169970</spectrum_id>
    </spectrum>
  </spectra>
  <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>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
