<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:08:43 UTC</creation_date>
  <update_date>2025-11-18 23:17:06 UTC</update_date>
  <accession>FDB009622</accession>
  <name>Invert sugar</name>
  <description>Inverted or invert sugar syrup is a mixture of glucose and fructose; it is obtained by splitting sucrose into these two components. Compared with its precursor, sucrose, inverted sugar is sweeter and its products tend to remain more moist and are less prone to crystallisation. Inverted sugar is therefore valued by bakers, who refer to the syrup as trimoline or invert syrup. Invert sugar is found in fig and black elderberry.</description>
  <synonyms>
    <synonym>Calorose</synonym>
    <synonym>Insubeta</synonym>
    <synonym>Inverdex</synonym>
    <synonym>Invertix</synonym>
    <synonym>Invertogen</synonym>
    <synonym>Invertose</synonym>
    <synonym>Lumolinine</synonym>
    <synonym>Metabol</synonym>
    <synonym>Nevuline</synonym>
    <synonym>Nulomoline</synonym>
    <synonym>Sugar, invert</synonym>
    <synonym>Travert</synonym>
    <synonym>Trimolin</synonym>
  </synonyms>
  <chemical_formula>C12H24O12</chemical_formula>
  <average_molecular_weight>360.312</average_molecular_weight>
  <monisotopic_moleculate_weight>360.126776213</monisotopic_moleculate_weight>
  <iupac_name>1,3,4,5,6-pentahydroxyhexan-2-one; 2,3,4,5,6-pentahydroxyhexanal</iupac_name>
  <traditional_iupac>dextrose; sorbose</traditional_iupac>
  <cas_registry_number>8013-17-0</cas_registry_number>
  <smiles>OCC(O)C(O)C(O)C(O)C=O.OCC(O)C(O)C(O)C(=O)CO</smiles>
  <inchi>InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2</inchi>
  <inchikey>PJVXUVWGSCCGHT-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.</description>
    <direct_parent>Hexoses</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>Alpha-hydroxyaldehydes</alternative_parent>
      <alternative_parent>Beta-hydroxy aldehydes</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Medium-chain aldehydes</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aldehyde</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-hydroxyaldehyde</substituent>
      <substituent>Beta-hydroxy aldehyde</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Hexose monosaccharide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Medium-chain aldehyde</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Polyol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-2.23</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.35</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.99e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-3.3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>9.48</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-pentahydroxyhexan-2-one; 2,3,4,5,6-pentahydroxyhexanal</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>360.312</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>360.126776213</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OCC(O)C(O)C(O)C(O)C=O.OCC(O)C(O)C(O)C(=O)CO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C12H24O12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>PJVXUVWGSCCGHT-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>118.22</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>37.56</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>16.38</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>5</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>59682</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>59683</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>59684</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>115878</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>115879</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>115880</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>Black elderberry</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Sambucus nigra</name_scientific>
      <ncbi_taxonomy_id>4202</ncbi_taxonomy_id>
    </food>
    <food>
      <name>Fig</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Ficus carica</name_scientific>
      <ncbi_taxonomy_id>3494</ncbi_taxonomy_id>
      <average_value>60000.0</average_value>
      <max_value>60000.0</max_value>
      <min_value>60000.0</min_value>
      <unit>mg/100 g</unit>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
