(2S)-3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

• ChemBase编号: 132831
• 分子式: C9H15N3O2S
• 平均质量: 229.2993
• 单一同位素质量: 229.08849774
• SMILES: C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)S)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1nc([nH]c1)S
• InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
• InChIKey: SSISHJJTAXXQAX-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate
• IUPAC传统名: ergothioneine
• 别名: (S)-α-Carboxy-N,N,N-trimethyl-2-mercapto-1H-imidazole-4-ethanaminium inner salt; Thioneine; L-(+)-Ergothioneine

登记号

• CAS号: 497-30-3
• EC号: 207-843-5
• MDL号: MFCD00167474
• PubChem SID: 24894650; 162227108
• PubChem CID: 5351619

理论计算性质

• Acid pKa: 1.8737687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9433136
• LogD (pH = 7.4): -2.9378083
• Log P: -4.266047
• 摩尔折射率: 81.7964 cm^3
• 极化性: 23.158247 Å^3
• 极化表面积: 68.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

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

详细说明

Sigma Aldrich - E7521

Biochem/physiol Actions
Antioxidant which protects against γ and UV radiation.
Other Notes
Natural amino acid found in the fungus Claviceps purpurea