2-hydroxy-4-(methylsulfanyl)(1,2,3,4-13C4)butanoic acid

• ChemBase编号: 170916
• 分子式: C5H10O3S
• 平均质量: 154.16671935
• 单一同位素质量: 154.04848453
• SMILES: S([13CH2][13CH2][13CH]([13C](=O)O)O)C
• Canonical SMILES: CS[13CH2][13CH2][13CH]([13C](=O)O)O
• InChI: InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/i2+1,3+1,4+1,5+1
• InChIKey: ONFOSYPQQXJWGS-LBHFFFFPSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)(1,2,3,4-^1^3C₄)butanoic acid
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)(1,2,3,4-^1^3C₄)butanoic acid
• 别名: α-Hydroxy-γ-(methylmercapto)butyric Acid-13C4; γ-(Methylthio)-α-hydroxybutyric Acid-13C4; 2-Hydroxy-4-(methylmercapto)butyric Acid-13C4; Desmenidol-13C4; HMTBA-13C4; DL-2-Hydroxy-4-(methylthio)butanoic Acid-13C4

登记号

• PubChem SID: 164226826
• PubChem CID: 46781836

理论计算性质

• Acid pKa: 4.027424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3035722
• LogD (pH = 7.4): -2.9635308
• Log P: 0.17959885
• 摩尔折射率: 35.9285 cm^3
• 极化性: 14.215556 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H948387

Methionine hydroxy analogue.

参考文献

• Finkelstein, J., et al.: J. Biol. Chem., 261, 1582 (1986)
• Ontiveros, R., et al.: J. Agric. Food Chem., 35, 692 (1986)
• Gilfix, B., et al.: Clin. Chem., 43, 687 (1986)