(8S)-8-amino-7-oxononanoic acid

• ChemBase编号: 160363
• 分子式: C9H17NO3
• 平均质量: 187.23618
• 单一同位素质量: 187.12084341
• SMILES: C[C@@H](C(=O)CCCCCC(=O)O)N
• Canonical SMILES: OC(=O)CCCCCC(=O)[C@@H](N)C
• InChI: InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1
• InChIKey: GUAHPAJOXVYFON-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-8-amino-7-oxononanoic acid
• IUPAC传统名: (8S)-8-amino-7-oxononanoic acid
• 别名: AOP; (8S)-8-Amino-7-oxo-nonanoic Acid Hydrochloride; 8-Amino-7-oxopelargonic Acid Hydrochloride

登记号

• CAS号: 177408-65-0
• PubChem SID: 162254498
• PubChem CID: 448124

理论计算性质

• Acid pKa: 4.4482427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3667789
• LogD (pH = 7.4): -1.4128585
• Log P: -1.3484309
• 摩尔折射率: 48.7447 cm^3
• 极化性: 19.447386 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 134-136°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A618750

An intermediate in the synthesis of biotin. Pimeloyl-CoA is transformed into AOP in the presence of L-alanine by the enzyme AOP synthase. The catalytic mechanism of AOP synthase has been studied for the elucidation of inhibitors as potential antimicrobia

参考文献

• Ohsugi, M., et al.: J. Nutr. Sci. Vitaminol., 34 (4)
• 343 (4)
• Pearson, B.M., et al.: Lett. Appl. Microbiol., 10 (4)
• 89 (4)
• Ploux, O., et al.: Biochem. J., 283, 327 (1992)