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

• ChemBase编号: 136409
• 分子式: C42H82NO8P
• 平均质量: 761.06879584
• 单一同位素质量: 760.58116006
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCC[13CH3]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCC[13CH3])COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/t40-/m1/s1/i1+1
• InChIKey: WTJKGGKOPKCXLL-ZOYWJWPMSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19704770
• PubChem SID: 162230679
• PubChem CID: 71309785

理论计算性质

• Acid pKa: 1.8550572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 10.6645155
• LogD (pH = 7.4): 10.664612
• Log P: 8.641012
• 摩尔折射率: 226.1837 cm^3
• 极化性: 85.82576 Å^3
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 41
• 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 761.04 by atom % calculation
• Empirical Formula (Hill Notation): 13CC41H82NO8P

详细说明

Sigma Aldrich - 733172

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.