(2-{[2-(docosa-4,6,10,14,16,18-hexaenoyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase编号: 105228
• 分子式: C46H82NO7P
• 平均质量: 792.119541
• 单一同位素质量: 791.5828906
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C=C/CC/C=C/CC/C=C/C=C/C=C/CCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(OC(=O)CC/C=C/C=C/CC/C=C/CC/C=C/C=C/C=C/CCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h10,12,14,16,18,20,24-25,29,31,33,35,45H,6-9,11,13,15,17,19,21-23,26-28,30,32,34,36-44H2,1-5H3
• InChIKey: AOQQCMFEWHAFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[2-(docosa-4,6,10,14,16,18-hexaenoyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC传统名: (2-{[2-(docosa-4,6,10,14,16,18-hexaenoyloxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• 别名: 1-O-HEXADECYL-2-O-DOCOSAHEXAENOYL-sn-GLYCERO-3-PHOSPHORYLCHOLINE

登记号

• PubChem SID: 162105887
• PubChem CID: 71300192

理论计算性质

• Acid pKa: 1.8550607
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 11.013978
• LogD (pH = 7.4): 11.014074
• Log P: 8.990474
• 摩尔折射率: 250.4161 cm^3
• 极化性: 91.91935 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false

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 - 02159121

Purity: 98%
PAF precursor in the lipid remodeling pathway.

参考文献

• Lee, T.C., et al., J. Biol. Chem. , 265 : 4181 (1990).