<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:09:11 UTC</creation_date>
  <update_date>2026-05-14 19:05:56 UTC</update_date>
  <accession/>
  <common_name>(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol</common_name>
  <class>SmallMolecule</class>
  <description>(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. This compound has the chemical formula C7H17NO5 and an average molecular weight of 195.22 g/mol. In industrial applications, it is utilized as a softener and conditioner.

The substance is found in or released from 14 recorded sources. Within the category of electrical and electronic equipment, it is associated with electrodes, antennas, television systems, conductive bodies characterized by the conductive materials, and electrically stimulated smoking devices. It is also present in household cleaning and consumer products, including soap detergents, perfumes within detergents and soaps, tobacco smoke filters, and non electric simulated smoking devices. Additionally, it is linked to food, food processing and cookware, specifically in the treatment of hops, food preservation, and fermentation processes for beer. It has also been identified in drinking water and water supply. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types>
    <type>Human Neurotoxin</type>
  </types>
  <synonyms>
    <synonym>Meglumine</synonym>
    <synonym>meglumine</synonym>
  </synonyms>
  <chemical_formula>C7H17NO5</chemical_formula>
  <average_molecular_weight>195.215</average_molecular_weight>
  <monisotopic_moleculate_weight>195.110672651</monisotopic_moleculate_weight>
  <iupac_name>(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol</iupac_name>
  <traditional_iupac>N-methyl-D(-)-glucamine</traditional_iupac>
  <cas_registry_number>6284-40-8</cas_registry_number>
  <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)CNC</smiles>
  <inchi>InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1</inchi>
  <inchikey>MBBZMMPHUWSWHV-BDVNFPICSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic oxygen compounds</super_class>
    <class>Organooxygen compounds</class>
    <sub_class>Carbohydrates and carbohydrate conjugates</sub_class>
    <direct_parent>Hexoses</direct_parent>
    <alternate_parents>
      <alternative_parent>1,2-aminoalcohols</alternative_parent>
      <alternative_parent>1,3-aminoalcohols</alternative_parent>
      <alternative_parent>Dialkylamines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,2-aminoalcohol</substituent>
      <substituent>1,3-aminoalcohol</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Amine</substituent>
      <substituent>Hexose monosaccharide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Polyol</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Secondary aliphatic amine</substituent>
      <substituent>Secondary amine</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>hexosamine</descriptor>
      <descriptor>secondary amino compound</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Meglumine Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144478</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-3.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-2.36</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.09</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.40e+02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-3.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>12.65</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>195.215</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>195.110672651</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)CNC</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H17NO5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MBBZMMPHUWSWHV-BDVNFPICSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>113.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>44.84</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>19.52</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>6</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721f295980&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB09415</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>4049</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>3909</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
