3-phenyllactate | 2836-37-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 3-phenyllactate
• 英文别名: phenyllactate；2-hydroxy-3-phenylpropanoate
• CAS: 2836-37-5
• 化学式: C₉H₉O₃
• 分子量: 165.169
• InChiKey: VOXXWSYKYCBWHO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  60.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-phenyllactate 生成 苯丙酮酸阴离子 、 (S)-3-phenyllactate
  参考文献：
  名称：

  Skopan, Haike; Guenther, Helmut; Simon, Helmut, Angewandte Chemie, 1987, vol. 99, # 2, p. 139 - 141

  摘要：

  DOI：
• 作为产物：
  描述：

  O-(trans-p-(dimethylamino)cinnamoyl)-L-β-phenyllactate 在 sodium cacodylate 、 sodium chloride 、 carboxypeptidase A 作用下， 生成 trans-p-(dimethylamino)cinnamate 、 3-phenyllactate
  参考文献：
  名称：

  Multichannel resonance Raman experiments on carboxypeptidase A catalyzed ester hydrolysis under cryoenzymological conditions

  摘要：

  DOI：

  10.1021/ja00361a044

文献信息

• Nontargeted in vitro metabolomics for high-throughput identification of novel enzymes in Escherichia coli
  作者：Daniel C Sévin、Tobias Fuhrer、Nicola Zamboni、Uwe Sauer

  DOI：10.1038/nmeth.4103

  日期：2017.2

  A method to screen proteins for enzymatic activity by incubating purified or overexpressed proteins with a metabolite extract and measuring changes in metabolite abundance using mass spectrometry enables high-throughput characterization of functionally uncharacterized proteins in Escherichia coli. Our understanding of metabolism is limited by a lack of knowledge about the functions of many enzymes. Here, we develop a high-throughput mass spectrometry approach to comprehensively profile proteins for in vitro enzymatic activity. Overexpressed or purified proteins are incubated in a supplemented metabolome extract containing hundreds of biologically relevant candidate substrates, and accumulating and depleting metabolites are determined by nontargeted mass spectrometry. By combining chemometrics and database approaches, we established an automated pipeline for unbiased annotation of the functions of novel enzymes. In screening all 1,275 functionally uncharacterized Escherichia coli proteins, we discovered 241 potential novel enzymes, 12 of which we experimentally validated. Our high-throughput in vitro metabolomics method is generally applicable to any purified protein or crude cell lysate of its overexpression host and enables performing up to 1,200 nontargeted enzyme assays per working day.

  通过将纯化或过表达的蛋白质与代谢物提取物孵育，并使用质谱法测量代谢物丰度的变化，筛选蛋白质的酶活性，这种方法能够对大肠杆菌中功能未定的蛋白质进行高通量表征。我们对代谢的理解受到许多酶功能缺乏了解的限制。在这里，我们开发了一种高通量质谱法，用于全面分析蛋白质的体外酶活性。将过表达或纯化的蛋白质与含有数百种生物相关候选底物的补充代谢物提取物孵育，并通过非靶向质谱法确定累积和耗竭的代谢物。通过结合化学计量学和数据库方法，我们建立了一个自动化的管道，用于对新型酶的功能进行无偏注解。在筛选所有1275种功能未定的大肠杆菌蛋白质时，我们发现了241种潜在的新型酶，其中12种通过实验验证。我们的高通量体外代谢组学方法通常适用于任何纯化的蛋白质或过表达宿主的粗细胞裂解液，每个工作日最多可以进行1200次非靶向酶检测。
• Skopan, Haike; Guenther, Helmut; Simon, Helmut, Angewandte Chemie, 1987, vol. 99, # 2, p. 139 - 141
  作者：Skopan, Haike、Guenther, Helmut、Simon, Helmut

  DOI：——

  日期：——
• Multichannel resonance Raman experiments on carboxypeptidase A catalyzed ester hydrolysis under cryoenzymological conditions
  作者：Stephen J. Hoffman、Samuel S. T. Chu、Ho Hi Lee、E. T. Kaiser、P. R. Carey

  DOI：10.1021/ja00361a044

  日期：1983.11