{2-[(2-amino-3-hydroxyoctadec-4-en-1-yl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase编号: 105088
• 分子式: C23H49N2O5P
• 平均质量: 464.619321
• 单一同位素质量: 464.33790931
• SMILES: CCCCCCCCCCCCC/C=C/C(O)C(N)COP(=O)([O-])OCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C(C(COP(=O)(OCC[N+](C)(C)C)[O-])N)O
• InChI: InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3
• InChIKey: JLVSPVFPBBFMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2-amino-3-hydroxyoctadec-4-en-1-yl phosphonato)oxy]ethyl}trimethylazanium
• IUPAC传统名: {2-[(2-amino-3-hydroxyoctadec-4-en-1-yl phosphonato)oxy]ethyl}trimethylazanium
• 别名: SPHINGOSYLPHOSPHORYLCHOLINE

登记号

• CAS号: 1670-26-4
• PubChem SID: 162093312
• PubChem CID: 5353957

理论计算性质

• Acid pKa: 1.8297435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30242163
• LogD (pH = 7.4): 0.48946673
• Log P: -0.2439917
• 摩尔折射率: 140.0582 cm^3
• 极化性: 51.45731 Å^3
• 极化表面积: 104.84 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02158738

Purity: 98%
Calcium release inducer.

参考文献

• Yule, D.I., et al., J. Biol. Chem. , 268 : 12353, (1993).