<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:07:48 UTC</creation_date>
  <update_date>2019-11-26 03:01:51 UTC</update_date>
  <accession>FDB007836</accession>
  <name>1(F)-beta-Fructosyl-sucrose</name>
  <description>1-Kestose is a fructooligosaccharide. An oligosaccharide is a saccharide polymer containing a small number (typically three to six) of component sugars, also known as simple sugars. They are generally found either O- or N-linked to compatible amino acid side chains in proteins or to lipid moieties. [HMDB]. 1(F)-beta-Fructosyl-sucrose is found in garden onion.</description>
  <synonyms>
    <synonym>[b-D-Fru-(2-&gt;1)]2-a-D-glup</synonym>
    <synonym>[beta-D-Fru-(2-&gt;1)]2-alpha-D-glup</synonym>
    <synonym>[β-D-fru-(2-&gt;1)]2-α-D-glup</synonym>
    <synonym>1-Fructosylsucrose</synonym>
    <synonym>1-Kestose</synonym>
    <synonym>1-Kestotriose</synonym>
    <synonym>1(F)-b-D-Fructosylsucrose</synonym>
    <synonym>1(F)-beta-D-Fructosylsucrose</synonym>
    <synonym>1(F)-β-D-fructosylsucrose</synonym>
    <synonym>1F-b-D-Fructosylsucrose</synonym>
    <synonym>1F-beta-D-Fructosylsucrose</synonym>
    <synonym>1F-β-D-fructosylsucrose</synonym>
    <synonym>alpha-D-Fructofuranosyl-alpha-D-fructofuranosyl-alpha-D-glucopyranoside</synonym>
    <synonym>b-D-Fru-(2-&gt;1)-b-D-fru-(2-&gt;1)-a-D-glup</synonym>
    <synonym>b-D-Fructofuranosyl-(2-&gt;1)-b-D-fructofuranosyl a-D-glucopyranoside</synonym>
    <synonym>beta-D-Fru-(2-&gt;1)-beta-D-fru-(2-&gt;1)-alpha-D-glup</synonym>
    <synonym>beta-D-Fructofuranosyl-(2-&gt;1)-beta-D-fructofuranosyl alpha-D-glucopyranoside</synonym>
    <synonym>beta-D-Fruf-(2-&gt;1)-beta-D-fruf-(2-&gt;1)-alpha-D-glup</synonym>
    <synonym>DQR</synonym>
    <synonym>O-b-D-Fructofuranosyl-(2-&gt;1)-O-b-D-fructofuranosyl-(2-&gt;1)-a-D-glucopyranoside</synonym>
    <synonym>O-beta-D-Fructofuranosyl-(2-&gt;1)-O-beta-D-fructofuranosyl-(2-&gt;1)-alpha-D-glucopyranoside</synonym>
    <synonym>O-β-D-fructofuranosyl-(2-&gt;1)-O-β-D-fructofuranosyl-(2-&gt;1)-α-D-glucopyranoside</synonym>
    <synonym>Panose</synonym>
    <synonym>β-D-fru-(2-&gt;1)-β-D-fru-(2-&gt;1)-α-D-glup</synonym>
    <synonym>β-D-fructofuranosyl-(2-&gt;1)-β-D-fructofuranosyl α-D-glucopyranoside</synonym>
  </synonyms>
  <chemical_formula>C17H30O16</chemical_formula>
  <average_molecular_weight>490.4105</average_molecular_weight>
  <monisotopic_moleculate_weight>490.153384912</monisotopic_moleculate_weight>
  <iupac_name>(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-({[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol</iupac_name>
  <traditional_iupac>1F-β-D-fructosylsucrose</traditional_iupac>
  <cas_registry_number>470-69-9</cas_registry_number>
  <smiles>OC[C@H]1O[C@@](O)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles>
  <inchi>InChI=1S/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1</inchi>
  <inchikey>WKVUDSJSOXZCJX-VUOLFOLFSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.</description>
    <direct_parent>Oligosaccharides</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>Aliphatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>C-glycosyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Ketals</alternative_parent>
      <alternative_parent>O-glycosyl compounds</alternative_parent>
      <alternative_parent>Orthocarboxylic acid derivatives</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>Acetal</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic heteromonocyclic compound</substituent>
      <substituent>C-glycosyl compound</substituent>
      <substituent>Glycosyl compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketal</substituent>
      <substituent>O-glycosyl compound</substituent>
      <substituent>Oligosaccharide</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Orthocarboxylic acid derivative</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>Solid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-3.12</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.12</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>6.44e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-6.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>10.27</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-({[(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>490.4105</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>490.153384912</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OC[C@H]1O[C@@](O)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C17H30O16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>WKVUDSJSOXZCJX-VUOLFOLFSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>268.68</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>97.57</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>44.17</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>16</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>11</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>46215</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>46216</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>46217</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>155070</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>155071</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>155072</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB11729</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>16885</chebi_id>
  <biocyc_id/>
  <het_id>DQR</het_id>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce3257fe58&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Garden onion</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Allium cepa</name_scientific>
      <ncbi_taxonomy_id>4679</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
