(2S)-2-amino-4-{[(1R)-1-{[carboxy(13C2)methyl](15N)carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid

• ChemBase编号: 135510
• 分子式: C10H17N3O6S
• 平均质量: 310.30219857
• 单一同位素质量: 310.08755085
• SMILES: C(CC(=O)N[C@@H](CS)C(=O)[15NH][13CH2][13C](=O)O)[C@@H](C(=O)O)N
• Canonical SMILES: SC[C@@H](C(=O)[15NH][13CH2][13C](=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/i3+1,8+1,12+1
• InChIKey: RWSXRVCMGQZWBV-DUHRKNADSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-{[(1R)-1-{[carboxy(^1^3C₂)methyl](^1^5N)carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
• IUPAC传统名: (2S)-2-amino-4-{[(1R)-1-[carboxy(^1^3C₂)methyl(^1^5N)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid
• 别名: Glutathione-(glycine-13C2,15N); L-Glutamyl-L-cysteinyl-glycine-13C2,15N1; Glutathione-glycine-13C2,15N1

登记号

• CAS号: 815610-65-2
• MDL号: MFCD07369422
• PubChem SID: 162229784
• PubChem CID: 45039351

理论计算性质

• Acid pKa: 1.9366095
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -6.550201
• LogD (pH = 7.4): -8.083546
• Log P: -4.884694
• 摩尔折射率: 69.1149 cm^3
• 极化性: 27.466314 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethanol; Water
• 外观: Pale Yellow to Off-White Solid
• 熔点: 200-202°C (dec.)
• 质量偏移: M+3

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 310.26 (atom % calulation)
• Empirical Formula (Hill Notation): 13C2C8H1715NN2O6S

详细说明

Sigma Aldrich - 683620

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - G597950

Glutathione may decrease the concentrations of inflammatory cytokines (IL-6, IL-18), neutrophils in lung tissue and increase the level of serum Ca2+ and be useful for the treatment of ANP. Glutathione production is regulated via distinct pathways in stre

参考文献

• Misko, T., et al.: J. Biol. chem., 273, 15646 (1998)
• Nakamura, K., et al.: J. Biol. Chem., 276, 34402 (1998)
• Burdo, J., et al.: Brain Res. 1189, 12 (2008).