{[(1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

• ChemBase编号: 176713
• 分子式: C6H18O24P6
• 平均质量: 660.035286
• 单一同位素质量: 659.86137124
• SMILES: [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
• Canonical SMILES: OP(=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
• InChI: InChI=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+
• InChIKey: IMQLKJBTEOYOSI-JMVOWJSSSA-N

名称和登记号

名称

• IUPAC标准名: {[(1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC传统名: [(1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
• 别名: myo-Inositol 1,2,3,4,5,6-Hexakis(dihydrogen phosphate); Alkalovert; Dermofeel PA 3; Exfoderm; Exfoderm Forte; Fytic Acid; IP6; Inositol 1,2,3,4,5,6-Hexakisphosphate; Inositol Hexakis(phosphate); Inositol hexaphosphate; InsP6; Phyliance; RP 3000; WHL; meso-Inositol hexaphosphate; myo-Inositol hexakis(phosphate); myo-Inositol hexaphosphate; Phytic Acid (~50% in water)

登记号

• CAS号: 83-86-3
• PubChem SID: 164232623
• PubChem CID: 890

理论计算性质

• Acid pKa: 0.1432375
• 质子受体: 18
• 质子供体: 12
• LogD (pH = 5.5): -14.705117
• LogD (pH = 7.4): -20.11624
• Log P: -4.523406
• 摩尔折射率: 101.0124 cm^3
• 极化性: 43.2179 Å^3
• 极化表面积: 400.56 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - P398700

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

参考文献

• 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)