[(2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl)oxy][2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase编号: 155343
• 分子式: C39H80N2O6P
• 平均质量: 704.036061
• 单一同位素质量: 703.57539992
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N](C)(C)C)C(/C=C/CCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC(C(/C=C/CCCCCCCCCCCCC)O)COP(=O)(OCC[N](C)(C)C)O
• InChI: InChI=1S/C39H80N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H,40,43)(H,44,45)
• InChIKey: MZIMPDIVZFCRCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl)oxy][2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC传统名: (2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl)oxy(2-(trimethylamino)ethoxy)phosphinic acid
• 别名: N-Hexadecanoyl-D-sphingosine-1-phosphocholine; N-Palmitoyl-D-sphingomyelin semisynthetic from bovine brain sphingomyelin

登记号

• CAS号: 6254-89-3
• MDL号: MFCD00063521
• PubChem SID: 24898797; 162249481
• PubChem CID: 6033706

理论计算性质

• Acid pKa: 1.9061377
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6480815
• LogD (pH = 7.4): 3.6288505
• Log P: 5.798094
• 摩尔折射率: 215.0636 cm^3
• 极化性: 80.7058 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 36
• 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: ~97%
• Empirical Formula (Hill Notation): C39H79N2O6P

详细说明

Sigma Aldrich - P6778

Biochem/physiol Actions
Molecular species of sphingomyelin; blocks PLC delta 1; converted to ceramide via phospholipase C.
Other Notes
Mixture of erythro- and threo- isomers.