hexakis(triethylazanium) (1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(hydrogen phosphonatooxy)cyclohexyl hydrogen phosphate

• ChemBase ID: 176714
• Molecular Formular: C42H108N6O24P6
• Molecular Mass: 1267.175286
• Monoisotopic Mass: 1266.58406815
• SMILES: [NH+](CC)(CC)CC.[C@@H]1([C@H]([C@H]([C@H]([C@H]([C@H]1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-].[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Canonical SMILES: [O-]P(=O)(O[C@@H]1[C@H](OP(=O)(O)[O-])[C@H](OP(=O)(O)[O-])[C@@H]([C@@H]([C@@H]1OP(=O)(O)[O-])OP(=O)(O)[O-])OP(=O)(O)[O-])O.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC
• InChI: InChI=1S/6C6H15N.C6H18O24P6/c6*1-4-7(5-2)6-3;7-31(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/h6*4-6H2,1-3H3;1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t;;;;;;1-,2+,3-,4+,5-,6+
• InChIKey: IGIVEKJEIBSFGY-ASUSKDCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexakis(triethylazanium) (1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(hydrogen phosphonatooxy)cyclohexyl hydrogen phosphate
• IUPAC Traditional name: hexakis(TEAH) (1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(hydrogen phosphonatooxy)cyclohexyl hydrogen phosphate
• Synonyms: myo-Inositol 1,2,3,4,5,6-Hexakis(dihydrogen phosphate) Hexatriethylammonium Salt; Alkalovert Hexatriethylammonium Salt; Dermofeel PA 3 Hexatriethylammonium Salt; Exfoderm Hexatriethylammonium Salt; Exfoderm Forte Hexatriethylammonium Salt; Fytic Acid Hexatriethylammonium Salt; IP6; Inositol 1,2,3,4,5,6-Hexakisphosphate Hexatriethylammonium Salt; Inositol Hexakis(phosphate) Hexatriethylammonium Salt; Inositol hexaphosphate Hexatriethylammonium Salt; InsP6; Phyliance Hexatriethylammonium Salt; RP 3000 Hexatriethylammonium Salt; WHL Hexatriethylammonium Salt; meso-Inositol hexaphosphate Hexatriethylammonium Salt; myo-Inositol hexakis(phosphate) Hexatriethylammonium Salt; myo-Inositol hexaphosphate Hexatriethylammonium Salt; Phytic Acid Hexatriethylammonium Salt

Database IDs

• PubChem SID: 164232624
• PubChem CID: 71751662

CALCULATED PROPERTIES

• Acid pKa: 0.1432375
• H Acceptors: 18
• H Donor: 6
• LogD (pH = 5.5): -14.703833
• LogD (pH = 7.4): -20.112246
• Log P: -4.523406
• Molar Refractivity: 94.2822 cm^3
• Polarizability: 42.491966 Å^3
• Polar Surface Area: 417.54 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Foam

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P398705

The principal storage form of phosphorus in many plant tissues, especially bran and seeds. It has antioxidant effect as well as neuroprotective effect by chelating iron. Inositol hexakisphosphate kinase type 2 (InsP6K2), which converts phytic acid to inos

REFERENCES

• Nagata, E. et al.: J. Biol. Chem., 286, 26680 (2011)
• Sompong, U. et al.: Euphytica, 171, 389 (2011)
• Xu, Q. et al.: Toxicol., 245, 101 (2011)