<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:12:59 UTC</creation_date>
  <update_date>2018-05-29 01:30:40 UTC</update_date>
  <accession>FDB017264</accession>
  <name>Calcium trimetaphosphate</name>
  <description>It is used in food processing as a sequestrant</description>
  <synonyms>
    <synonym>Calcium trimetaphosphate</synonym>
    <synonym>Metaphosphoric acid (H6P6O18) tricalcium salt</synonym>
  </synonyms>
  <chemical_formula>Ca3H6O18P6</chemical_formula>
  <average_molecular_weight>600.113</average_molecular_weight>
  <monisotopic_moleculate_weight>599.685755925</monisotopic_moleculate_weight>
  <iupac_name>tricalcium {hydroxy[hydroxy({hydroxy[hydroxy(hydroxyphospho)phospho]phospho})phospho]phospho}(oxo)phosphinic acid</iupac_name>
  <traditional_iupac>tricalcium hydroxy(hydroxy(hydroxy(hydroxy(hydroxyphospho)phospho)phospho)phospho)phospho(oxo)phosphinic acid</traditional_iupac>
  <cas_registry_number>32280-49-2</cas_registry_number>
  <smiles>[Ca++].[Ca++].[Ca++].O[P](=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)=O</smiles>
  <inchi>InChI=1S/3Ca.H6O18P6/c;;;1-19(2,3)21(7,8,9)23(13,14,15)24(16,17,18)22(10,11,12)20(4,5)6/h;;;(H,1,2,3)(H,4,5,6)(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)/q3*+2;</inchi>
  <inchikey>NKVQBWYELZPBBL-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as alkaline earth metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkaline earth metal.</description>
    <direct_parent>Alkaline earth metal oxides</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Alkaline earth metal organides</class>
    <sub_class>Alkaline earth metal oxides</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkaline earth metal oxide</substituent>
      <substituent>Inorganic oxide</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>iupac</kind>
    <value>tricalcium {hydroxy[hydroxy({hydroxy[hydroxy(hydroxyphospho)phospho]phospho})phospho]phospho}(oxo)phosphinic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>600.113</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>599.685755925</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Ca++].[Ca++].[Ca++].O[P](=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)(=O)[P](O)(=O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>Ca3H6O18P6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/3Ca.H6O18P6/c;;;1-19(2,3)21(7,8,9)23(13,14,15)24(16,17,18)22(10,11,12)20(4,5)6/h;;;(H,1,2,3)(H,4,5,6)(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)/q3*+2;</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>NKVQBWYELZPBBL-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>326.22</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>64.53</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>30.72</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>6</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
  </spectra>
  <hmdb_id>HMDB38053</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32677950&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
