{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid barium dihydride

• ChemBase ID: 134393
• Molecular Formular: C6H18BaO24P6
• Molecular Mass: 797.362286
• Monoisotopic Mass: 797.76661824
• SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Ba]
• Canonical SMILES: OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O.[Ba]
• InChI: InChI=1S/C6H18O24P6.Ba/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)
• InChIKey: XCYNFNMVMQAUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid barium dihydride
• IUPAC Traditional name: phytic acid barium dihydride
• Synonyms: Inositol hexakisphosphate; Inositol hexaphosphoric acid; InsP6; Phytic acid hexabarium salt; 肌醇六(磷酸二氢酯); 植酸 六钡盐

Database IDs

• CAS Number: 90940-73-1
• MDL Number: MFCD00082314
• PubChem SID: 162228669; 24898278
• PubChem CID: 16219837

CALCULATED PROPERTIES

• Acid pKa: 0.1432375
• H Acceptors: 18
• H Donor: 12
• LogD (pH = 5.5): -14.68515
• LogD (pH = 7.4): -20.04918
• Log P: -4.523406
• Molar Refractivity: 101.0124 cm^3
• Polarizability: 43.2179 Å^3
• Polar Surface Area: 400.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Biological Source: from corn

DETAILS

Sigma Aldrich - P2148

Biochem/physiol Actions
Phytic acid is present in all eukaryotic cells. In plants, it is known to function as a [PO4]3- storage depot and precursor for other inositol phosphates and pyrophosphates. Its high surface negative charge makes it a potent chelator of divalent and trivalent cations in vitro, and it is most likely associated with Ca2+ or Mg2+ ions in vivo. In yeast, phytic acid acts with the nuclear pore protein Gle1 to regulate the nuclear export of mRNA by coactivating the RNA-dependent ATPase activity of DExD-box protein 5 (Dbp5).