(2-{[(2R)-2,3-bis(icosa-5,8,11,14,17-pentaenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase编号: 154516
• 分子式: C48H76NO8P
• 平均质量: 826.092701
• 单一同位素质量: 825.53085503
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C48H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,46H,6-7,12-13,18-19,24-25,30-31,36-45H2,1-5H3/t46-/m1/s1
• InChIKey: WAIHGVAZVKEQGR-YACUFSJGSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(2R)-2,3-bis(icosa-5,8,11,14,17-pentaenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC传统名: (2-{[(2R)-2,3-bis(icosa-5,8,11,14,17-pentaenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• 别名: 1,2-Di-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine; EPAPC; PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)); 1,2-Dieicosapentaenoyl-sn-glycero-3-phosphocholine

登记号

• CAS号: 99296-78-3
• PubChem SID: 162248655
• PubChem CID: 71311886

理论计算性质

• Acid pKa: 1.8550572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 10.074633
• LogD (pH = 7.4): 10.074729
• Log P: 8.051129
• 摩尔折射率: 263.8391 cm^3
• 极化性: 94.70917 Å^3
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 38
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99.0% (TLC)
• 生物来源: from synthetic
• Empirical Formula (Hill Notation): C48H76NO8P

详细说明

Sigma Aldrich - 40723

General description
Though unusual in higher animals, di-polyunsaturated-fatty-acid phosphatidylcholine (diPUFA-PtdCho) is produced at high abundance by the roundworm Caenorhabditis elegans, especially when grown at below normal temperature. C. elegans acyltransferase is unusual in exhibiting no preference for saturated over unsaturated fatty acids.1