Common Name1d-myo-inositol hexakisphosphate
Descriptionmyo-Inositol hexakisphosphate is an intermediate in inositol phosphate metabolism. It can be generated from D-myo-inositol 1,3,4,5,6-pentakisphosphate via the enzyme inositol-pentakisphosphate 2-kinase (EC 2.7.1.158). myo-Inositol hexakisphosphate is also known as phytic acid. It can be used clinically as a complexing agent for the removal of traces of heavy metal ions. It acts also as a hypocalcemic agent. Phytic acid is a strong chelator of important minerals such as calcium, magnesium, iron, and zinc and can, therefore, contribute to mineral deficiencies in developing countries. For people with a particularly low intake of essential minerals, especially young children and those in developing countries, this effect can be undesirable. However, dietary mineral chelators help prevent over-mineralization of joints, blood vessels, and other parts of the body, which is most common in older persons. Phytic acid is a plant antioxidant (PMID: 3040709 ).
Structure
Molecular FormulaC6H18O24P6
Average Mass660.03530
Monoisotopic Mass659.86137
IUPAC Name{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry Number83-86-3
SMILESO=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
InChI IdentifierInChI=1S/C6H18O24P6/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)/t1-,2-,3-,4+,5-,6-
InChI KeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
CHEBI IDCHEBI:58130
HMDB IDHMDB0003502
Pathways
NameSMPDB/PathBank
Inositol phosphate metabolism
Inositol Phosphate Metabolism
StateSolid
Water Solubility1.37e+01 g/l
logP0.11
logS-1.68
pKa (Strongest Acidic)0.14
pKa (Strongest Basic)Not Available
Hydrogen Acceptor Count18
Hydrogen Donor Count12
Polar Surface Area400.56 Ų
Rotatable Bond Count12
Physiological Charge-12
Formal Charge0
Refractivity101.01 m³·mol⁻¹
Polarizability42.76

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