<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:10:02 UTC</creation_date>
  <update_date>2018-05-29 00:56:36 UTC</update_date>
  <accession>FDB012193</accession>
  <name>Calcium pantothenate</name>
  <description>Nutrient supplement, may be used in infant formulas. Enzyme cofactor vitamin

Pantothenic acid is a water-soluble vitamin. For many animals, pantothenic acid is an essential nutrient. Only the dextrorotatory (D) isomer of pantothenic acid possesses biologic activity. The levorotatory (L) form may antagonize the effects of the dextrorotatory isomer.</description>
  <synonyms>
    <synonym>Calcium d-pantothenate</synonym>
    <synonym>Calcium panthothenate</synonym>
    <synonym>Calcium pantothenate, INN, USAN</synonym>
    <synonym>Calpanate</synonym>
    <synonym>D-calcium pantothenate</synonym>
    <synonym>D-calcium pantothenate calcium chloride double salt</synonym>
    <synonym>Dextro calcium pantothenate</synonym>
    <synonym>Pantholin</synonym>
    <synonym>Pantothenate calcium</synonym>
    <synonym>Pantothenic acid calcium salt</synonym>
    <synonym>Pantothenic acid, calcium salt</synonym>
    <synonym>Pantothenic acid, calcium salt (2:1), ( +)-</synonym>
    <synonym>Pantothenic acid, calcium salt (2:1), D-</synonym>
    <synonym>Pantothenic acid, calcium salt, (+)-</synonym>
    <synonym>Vitamin B5, calcium salt</synonym>
  </synonyms>
  <chemical_formula>C18H34CaN2O10</chemical_formula>
  <average_molecular_weight>478.548</average_molecular_weight>
  <monisotopic_moleculate_weight>478.183936473</monisotopic_moleculate_weight>
  <iupac_name>calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid)</iupac_name>
  <traditional_iupac>calcium bis(DL-pantothenic acid)</traditional_iupac>
  <cas_registry_number>137-08-6</cas_registry_number>
  <smiles>[Ca++].CC(C)(CO)C(O)C(=O)NCCC(O)=O.CC(C)(CO)C(O)C(=O)NCCC(O)=O</smiles>
  <inchi>InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2</inchi>
  <inchikey>FAPWYRCQGJNNSJ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.</description>
    <direct_parent>Beta amino acids and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Amino acids, peptides, and analogues</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Monosaccharides</alternative_parent>
      <alternative_parent>N-acyl amines</alternative_parent>
      <alternative_parent>Organic cations</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Secondary carboxylic acid amides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Beta amino acid or derivatives</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxamide group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Fatty amide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Monosaccharide</substituent>
      <substituent>N-acyl-amine</substituent>
      <substituent>Organic cation</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Secondary carboxylic acid amide</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 195-196°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-1.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>4.35</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2.8</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>478.548</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>478.183936473</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Ca++].CC(C)(CO)C(O)C(=O)NCCC(O)=O.CC(C)(CO)C(O)C(=O)NCCC(O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C18H34CaN2O10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>FAPWYRCQGJNNSJ-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>106.86</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>51.51</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>21.92</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
  </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>
  </foods>
  <flavors>
    <flavor>
      <name>bitter</name>
    </flavor>
    <flavor>
      <name>odorless</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
