(3R)-3-(octadecanoyloxy)-4-(trimethylazaniumyl)butanoate

• ChemBase编号: 177864
• 分子式: C25H49NO4
• 平均质量: 427.66086
• 单一同位素质量: 427.36615905
• SMILES: [N+](C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC)(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-]
• InChI: InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1
• InChIKey: FNPHNLNTJNMAEE-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-(octadecanoyloxy)-4-(trimethylazaniumyl)butanoate
• IUPAC传统名: stearoylcarnitine
• 别名: Octadecanoic Acid 3-Chloro-2-hydroxypropyl Ester; Stearic Acid 3-Chloro-2-hydroxypropyl Ester; 3-Chloro-1,2-propanediol 1-Stearate; rac-1-Stearoyl-3-chloropropanediol

登记号

• CAS号: 22094-20-8
• PubChem SID: 164233774
• PubChem CID: 52922056

理论计算性质

• Acid pKa: 4.216764
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6749845
• LogD (pH = 7.4): 3.6929812
• Log P: 2.9226851
• 摩尔折射率: 146.2787 cm^3
• 极化性: 49.401257 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Methanol
• 外观: White Low-Melting Solid
• 熔点: 36-37°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S686525

New lipids in food protein hydrolyzates.

参考文献

• Velisek, J., et al.: J. Agric. Chem., 28, 1142 (1980)