<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:12:18 UTC</creation_date>
  <update_date>2025-11-19 01:45:20 UTC</update_date>
  <accession>FDB016203</accession>
  <name>D-Gluconic acid NH4 salt</name>
  <description>Sequestrant used in foods

A lactone or oxidized derivative of glucose.  Gluconolactone is a polyhydroxy acid (PHA) that is capable of chelating metals and may also function by scavenging free radicals, thereby protecting skin from some of the damaging effects of UV radiationand is) also used as a pheromone by the oriental cockroach.; Glucono delta-lactone (GDL) E575 is a naturally-occurring food additive used as a sequestrant, an acidifier, or a curing, pickling, or leavening agent. It is a lactone (cyclic ester) of D-gluconic acid. Pure GDL is a white odorless crystalline powder.</description>
  <synonyms>
    <synonym>(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one</synonym>
    <synonym>1,2,3,4,5-Pentahydroxycaproic acid delta-lactone</synonym>
    <synonym>3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-one</synonym>
    <synonym>3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-one</synonym>
    <synonym>AMMONIUM GLUCONATE</synonym>
    <synonym>D-mannonolactone</synonym>
    <synonym>D(+)-gluconic acid gamma-lactone</synonym>
    <synonym>Gamma-gluconolactone</synonym>
    <synonym>GLC-d-lactone</synonym>
    <synonym>Glucarolactone</synonym>
    <synonym>Gluconic acid lactone (6CI)</synonym>
    <synonym>Gluconic acid, delta-lactone, d-</synonym>
    <synonym>Glucono gamma-lactone</synonym>
    <synonym>glucono-1,5-lactone</synonym>
    <synonym>Gluconolactone (usp)</synonym>
    <synonym>Gluconolactone [usp]</synonym>
    <synonym>LGC</synonym>
  </synonyms>
  <chemical_formula>C6H12O7</chemical_formula>
  <average_molecular_weight>196.1553</average_molecular_weight>
  <monisotopic_moleculate_weight>196.058302738</monisotopic_moleculate_weight>
  <iupac_name>2,3,4,5,6-pentahydroxyhexanoic acid</iupac_name>
  <traditional_iupac>magnesium gluconate anhydrous</traditional_iupac>
  <cas_registry_number>2554-04-3</cas_registry_number>
  <smiles>OCC(O)C(O)C(O)C(O)C(O)=O</smiles>
  <inchi>InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)</inchi>
  <inchikey>RGHNJXZEOKUKBD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.</description>
    <direct_parent>Medium-chain hydroxy acids and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Hydroxy acids and derivatives</class>
    <sub_class>Medium-chain hydroxy acids and derivatives</sub_class>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Alpha hydroxy acids and derivatives</alternative_parent>
      <alternative_parent>Beta hydroxy acids and derivatives</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</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>Monosaccharides</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>Aliphatic acyclic compound</substituent>
      <substituent>Alpha-hydroxy acid</substituent>
      <substituent>Beta-hydroxy acid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Fatty acid</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxy fatty acid</substituent>
      <substituent>Medium-chain fatty acid</substituent>
      <substituent>Medium-chain hydroxy acid</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Monosaccharide</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</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>-2.57</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.09</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.59e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>151-155 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-3.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.39</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2,3,4,5,6-pentahydroxyhexanoic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>196.1553</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>196.058302738</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OCC(O)C(O)C(O)C(O)C(O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C6H12O7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>RGHNJXZEOKUKBD-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>138.45</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>38.27</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>16.83</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>6</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::MsMs</type>
      <spectrum_id>28028</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>28029</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>28030</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>34586</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>34587</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
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      <type>Specdb::MsMs</type>
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    <spectrum>
      <type>Specdb::MsMs</type>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3441468</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>221057</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>221058</spectrum_id>
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      <type>Specdb::NmrOneD</type>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>221060</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>221061</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>221062</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>221063</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>221064</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>221065</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>221066</spectrum_id>
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      <type>Specdb::NmrOneD</type>
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      <spectrum_id>221071</spectrum_id>
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      <spectrum_id>221072</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>221073</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>221074</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>221075</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>221076</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>98629</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>120006</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919642</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919643</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919644</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919645</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919646</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919647</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>919648</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>919649</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>919650</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919651</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919652</spectrum_id>
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      <spectrum_id>919653</spectrum_id>
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      <spectrum_id>919654</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919655</spectrum_id>
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      <spectrum_id>919656</spectrum_id>
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      <spectrum_id>919657</spectrum_id>
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      <spectrum_id>919658</spectrum_id>
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      <spectrum_id>919659</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919660</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>919661</spectrum_id>
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      <type>Specdb::CMs</type>
      <spectrum_id>919662</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>919663</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>919664</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>18391</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
