(2-{[(2R)-2-hydroxy-3-[(18-13C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase编号: 136463
• 分子式: C26H52NO7P
• 平均质量: 522.65999584
• 单一同位素质量: 522.35149448
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C/CCCCCCC[13CH3])O
• Canonical SMILES: [13CH3]CCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/t25-/m1/s1/i1+1
• InChIKey: YAMUFBLWGFFICM-HTRASTOGSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(2R)-2-hydroxy-3-[(18-^1^3C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC传统名: (2-{[(2R)-2-hydroxy-3-[(18-^1^3C)octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
• 别名: 1-Oleoyl-18-13C-sn-glycero-3-phosphocholine

登记号

• PubChem SID: 162230733
• PubChem CID: 71309832

理论计算性质

• Acid pKa: 1.8553406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7434618
• LogD (pH = 7.4): 3.743558
• Log P: 1.7199582
• 摩尔折射率: 152.5923 cm^3
• 极化性: 56.246002 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+1

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 97 atom % 13C
• Mol. Weight: mol wt 522.63 by atom % calculation
• Empirical Formula (Hill Notation): 13CC25H52NO7P

详细说明

Sigma Aldrich - 733164

包装
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