(3R)-3-[(7-carboxyheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate

• ChemBase编号: 177840
• 分子式: C15H27NO6
• 平均质量: 317.37798
• 单一同位素质量: 317.18383759
• SMILES: C([C@@H](OC(=O)CCCCCCC(=O)O)C[N+](C)(C)C)C(=O)[O-]
• Canonical SMILES: O=C(O[C@@H](C[N+](C)(C)C)CC(=O)[O-])CCCCCCC(=O)O
• InChI: InChI=1S/C15H27NO6/c1-16(2,3)11-12(10-14(19)20)22-15(21)9-7-5-4-6-8-13(17)18/h12H,4-11H2,1-3H3,(H-,17,18,19,20)/t12-/m1/s1
• InChIKey: YVWVEIPYMGBQPE-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[(7-carboxyheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate
• IUPAC传统名: (3R)-3-[(7-carboxyheptanoyl)oxy]-4-(trimethylammonio)butanoate
• 别名: (R)-3-Carboxy-2-[(7-carboxy-1-oxoheptyl)oxy]-N,N,N-trimethyl-1-propanaminium Inner Salt; (R)-Suberyl Carnitine; (L)-Suberyl Carnitine

登记号

• CAS号: 102636-81-7
• PubChem SID: 164233750
• PubChem CID: 71752223

理论计算性质

• Acid pKa: 3.9399421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0728152
• LogD (pH = 7.4): -4.8462257
• Log P: -2.8432431
• 摩尔折射率: 101.9341 cm^3
• 极化性: 31.610453 Å^3
• 极化表面积: 103.73 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S688785

A metabolite of L-Carnitine (C184110).

参考文献

• Millington, D., et al.: J. Inherit. Metab. Dis., 13, 321 (1990)
• Chace, D., et al.: Clin. Chem., 49, 1797 (1990)