2-(trimethylazaniumyl)ethyl [(9E)-octadec-9-enoyloxy]phosphonate

• ChemBase编号: 167963
• 分子式: C23H46NO5P
• 平均质量: 447.588801
• 单一同位素质量: 447.31136021
• SMILES: C(=C\CCCCCCCC(=O)OP(=O)([O-])OCC[N+](C)(C)C)/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C23H46NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)29-30(26,27)28-22-21-24(2,3)4/h12-13H,5-11,14-22H2,1-4H3/b13-12+
• InChIKey: OKCYUHYFKODCNJ-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trimethylazaniumyl)ethyl [(9E)-octadec-9-enoyloxy]phosphonate
• IUPAC传统名: 2-(trimethylammonio)ethyl (9E)-octadec-9-enoyloxyphosphonate
• 别名: 2-[[Hydroxy[[(9E)-1-oxo-9-octadecen-1-yl]oxy]phosphinyl]oxy]-N,N,N-trimethylethanaminium Inner Salt; 1-Elaidyl Phosphocholine

登记号

• PubChem SID: 162262096
• PubChem CID: 23046796

理论计算性质

• Acid pKa: 0.79007506
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.387795
• LogD (pH = 7.4): 4.387803
• Log P: 2.364202
• 摩尔折射率: 135.8552 cm^3
• 极化性: 49.383938 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E501000

Used in the nonenzymatic synthesis of glycerolipids catalyzed by imidazole.

参考文献

• Testet, E., et al.: J. Lipid Res., 43, 1150 (2002)