2-oxo-3-(phosphonooxy)propanoic acid

• ChemBase编号: 128952
• 分子式: C3H5O7P
• 平均质量: 184.041361
• 单一同位素质量: 183.97728913
• SMILES: C(C(=O)C(=O)O)OP(=O)(O)O
• Canonical SMILES: OC(=O)C(=O)COP(=O)(O)O
• InChI: InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
• InChIKey: LFLUCDOSQPJJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-3-(phosphonooxy)propanoic acid
• IUPAC传统名: phosphohydroxypyruvate
• 别名: Phosphohydroxypyruvic acid; 2-Oxo-3-(phosphonooxy)propanoic Acid Barium Salt; 3-Phosphohydroxy Pyruvate Barium Salt; Hydroxypyruvic Acid Phosphate Barium Salt

登记号

• CAS号: 114887-36-4; 3913-50-6
• PubChem SID: 162223254
• PubChem CID: 105
• 医学主题词(MeSH): Phosphohydroxypyruvic+acid
• 维基百科标题: Phosphohydroxypyruvic_acid

理论计算性质

• Acid pKa: 1.0202502
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.0001054
• LogD (pH = 7.4): -7.942341
• Log P: -0.8749401
• 摩尔折射率: 30.5648 cm^3
• 极化性: 12.454624 Å^3
• 极化表面积: 121.13 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 - H953190

One of the essential metabolite for microbial growth.

参考文献

• Allegra, C., et al.: J. Biol. Chem., 262, 13520 (1987)
• Santi, D., et al.: Biochemistry, 13, 471 (1987)