<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-03 08:47:51 UTC</creation_date>
  <update_date>2026-08-24 13:38:20 UTC</update_date>
  <accession/>
  <common_name>Vitamin B6</common_name>
  <class>SmallMolecule</class>
  <description>Vitamin B6 is an organic compound with the formula C8H12N1O5P1 and an average molecular weight of 233.16 g/mol. Vitamin B6 belongs to the methylpyridines, a subclass of pyridines and derivatives within the organic compounds. In biological contexts, the compound serves as a cofactor (PMC11721280). Industrially, it is utilized as a nutrient and a flavouring agent (PMC11721280).

The compound is found in or released from five recorded sources related to food, food processing, and cookware, specifically in the treatment of hops, the processing of meats, and the preparation of wort, vinegar, and wine or sparkling wine. Regarding health effects, Vitamin B6 has a therapeutic effect on stroke (PMC12088975).</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(5-Hydroxy-4,6-dimethyl-3-pyridinyl)methyl phosphate</synonym>
    <synonym>(5-Hydroxy-4,6-dimethylpyridin-3-yl)methyl phosphate</synonym>
    <synonym>3-Pyridinemethanol, 5-hydroxy-4,6-dimethyl-, alpha-(dihydrogen phosphate), ion(2-)</synonym>
    <synonym>D025101</synonym>
    <synonym>Vitamin B 6</synonym>
  </synonyms>
  <chemical_formula>C8H12N1O5P1</chemical_formula>
  <average_molecular_weight>233.16</average_molecular_weight>
  <monisotopic_moleculate_weight>233.045309</monisotopic_moleculate_weight>
  <iupac_name>[(5-hydroxy-4,6-dimethylpyridin-3-yl)methoxy]phosphonic acid</iupac_name>
  <traditional_iupac>(5-hydroxy-4,6-dimethylpyridin-3-yl)methoxyphosphonic acid</traditional_iupac>
  <cas_registry_number>8059-24-3</cas_registry_number>
  <smiles/>
  <inchi>InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)</inchi>
  <inchikey>RBCOYOYDYNXAFA-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Pyridines and derivatives</class>
    <sub_class>Methylpyridines</sub_class>
    <direct_parent>Methylpyridines</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydroxypyridines</alternative_parent>
      <alternative_parent>Monoalkyl phosphates</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alkyl phosphate</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxypyridine</substituent>
      <substituent>Methylpyridine</substituent>
      <substituent>Monoalkyl phosphate</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic phosphoric acid derivative</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phosphoric acid ester</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-0.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.03</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.48</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>7.68e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-2.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>1.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>6.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>[(5-hydroxy-4,6-dimethylpyridin-3-yl)methoxy]phosphonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>233.16</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>233.045309</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C8H12N1O5P1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>RBCOYOYDYNXAFA-UHFFFAOYSA-L</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>99.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>53.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>20.89</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</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/>
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  <metabolism/>
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  <lethaldose/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72258de930&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>104817</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>94616</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
