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

• ChemBase编号: 176714
• 分子式: C42H108N6O24P6
• 平均质量: 1267.175286
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: hexakis(triethylazanium) (1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(hydrogen phosphonatooxy)cyclohexyl hydrogen phosphate
• IUPAC传统名: hexakis(TEAH) (1s,2R,3R,4S,5S,6s)-2,3,4,5,6-pentakis(hydrogen phosphonatooxy)cyclohexyl hydrogen phosphate
• 别名: 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

登记号

• PubChem SID: 164232624
• PubChem CID: 71751662

理论计算性质

• Acid pKa: 0.1432375
• 质子受体: 18
• 质子供体: 6
• LogD (pH = 5.5): -14.703833
• LogD (pH = 7.4): -20.112246
• Log P: -4.523406
• 摩尔折射率: 94.2822 cm^3
• 极化性: 42.491966 Å^3
• 极化表面积: 417.54 Å^2
• 可自由旋转的化学键: 30
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Foam

安全信息

• 保存条件: -20°C Freezer

详细说明

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

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)