[2,3-dihydroxy(1,2,3-13C3)propoxy]phosphonic acid; cyclohexanamine

• ChemBase编号: 169731
• 分子式: C9H22NO6P
• 平均质量: 274.22580551
• 单一同位素质量: 274.12853857
• SMILES: O[13CH2][13CH]([13CH2]OP(=O)(O)O)O.C1CCCC(C1)N
• Canonical SMILES: NC1CCCCC1.O[13CH2][13CH]([13CH2]OP(=O)(O)O)O
• InChI: InChI=1S/C6H13N.C3H9O6P/c7-6-4-2-1-3-5-6;4-1-3(5)2-9-10(6,7)8/h6H,1-5,7H2;3-5H,1-2H2,(H2,6,7,8)/i;1+1,2+1,3+1
• InChIKey: KRPIJKAIDSXSIO-BURVIEGVSA-N

名称和登记号

名称

• IUPAC标准名: [2,3-dihydroxy(1,2,3-^1^3C₃)propoxy]phosphonic acid; cyclohexanamine
• IUPAC传统名: 2,3-dihydroxy(1,2,3-^1^3C₃)propoxyphosphonic acid; cyclohexylamine
• 别名: 1,2,3-Propanetriol-13C3 1-(Dihydrogen Phosphate) Cyclohexanamine; Sα-Glycerophosphate-13C3 Cyclohexylamine Salt; Glycerol-13C3 3-Phosphate Dicyclohexylammonium Salt; α-Glycerophosphoric Acid-13C3 Bis-cyclohexylammonium Salt

登记号

• PubChem SID: 162263863
• PubChem CID: 71317129

理论计算性质

• LogD (pH = 5.5): -4.366909
• LogD (pH = 7.4): -5.247459
• Log P: -1.9625801
• 摩尔折射率: 31.389 cm^3
• 极化性: 12.865609 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.5077547
• 质子受体: 5
• 质子供体: 4

详细说明

Toronto Research Chemicals - G598752

Labelled Glycerol 3-phosphate (G598750). It is produced from Glycerol, the triose sugar backbone of triglycerides and glycerophospholipids, by the enzyme glycerol kinase. Glycerol 3-phosphate shuttle is used to rapidly regenerate NAD+ in brain and skeleta

参考文献

• Kalhan, C., et al.: Clin. Perinatol., 27, 23 (2000)
• Conlon, C., et al.: Anal. Biochem., 311, 191 (2000)
• Rigo, J., et al.: J. Pediatr., 149, S80 (2000)