Record Information
Version1.0
Creation Date2016-05-19 01:56:50 UTC
Update Date2016-11-09 01:09:27 UTC
Accession NumberCHEM004967
Identification
Common NameCALCIUM PHYTATE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Hexacalcium 2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphoric acidGenerator
Sodium phytateMeSH
Acid, phyticMeSH
Calcium phytateMeSH
Inositol hexaphosphateMeSH
Phytate, calciumMeSH
Inositol hexakisphosphateMeSH
PhytateMeSH
Phytate, sodiumMeSH
Hexaphosphate, inositolMeSH
Phytic acidMeSH
PhytinMeSH
Hexakisphosphate, inositolMeSH
CALCIUM phytic acidGenerator
Chemical FormulaC6H6Ca6O24P6
Average Molecular Mass888.401 g/mol
Monoisotopic Mass887.543 g/mol
CAS Registry Number7776-28-5
IUPAC Namehexacalcium 2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate
Traditional Namehexacalcium 2,3,4,5,6-pentakis(phosphonatooxy)cyclohexyl phosphate
SMILES[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O
InChI IdentifierInChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12
InChI KeyWPEXVRDUEAJUGY-UHFFFAOYSA-B
Chemical Taxonomy
Description belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentInositol phosphates
Alternative Parents
Substituents
  • Inositol phosphate
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic calcium salt
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP3.33ALOGPS
logP-4.5ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)0.14ChemAxon
Physiological Charge-12ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area434.52 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity87.55 m³·mol⁻¹ChemAxon
Polarizability39.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-ee6e9c0db4f4994e0a56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-ee6e9c0db4f4994e0a56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-ee6e9c0db4f4994e0a56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000090-2b6d0e3621444d1efbd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000000090-2b6d0e3621444d1efbd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0000000090-2b6d0e3621444d1efbd2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID24495
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available