(2-Hydroxy-2-phenylethyl) hexadecanoate | 95818-30-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (2-Hydroxy-2-phenylethyl) hexadecanoate
• 英文别名: (2-hydroxy-2-phenylethyl) hexadecanoate
• CAS: 95818-30-7
• 化学式: C₂₄H₄₀O₃
• 分子量: 376.58
• InChiKey: MGWPFEIVPCYUAT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.3
• 重原子数：
  27
• 可旋转键数：
  18
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  乙酸乙烯酯 、 (2-Hydroxy-2-phenylethyl) hexadecanoate 在 lipase from Pseudomonas Cepacia 作用下， 生成 、
  参考文献：
  名称：

  A Three-Dimensional Predictive Active Site Model for Lipase from Pseudomonas cepacia

  摘要：

  A three-dimensional active site model of lipase from Pseudomonas cepacia-one of the most popular lipases in organic synthesis-was developed on the basis of the kinetic revolution of 3-(aryloxy)propan-2-ols. Size and shape of both hydrophobic binding pockets of the active site of this lipase were determined by substrate mapping in combination with molecular modeling for substrates and nonsubstrates. This model explains and predicts whether a compound is accepted as a substrate or not and allows to assess the enantiomer selectivity of the lipase-catalyzed reaction.

  DOI：

  10.1021/jo970838d

文献信息

• A Three-Dimensional Predictive Active Site Model for Lipase from <i>Pseudomonas cepacia</i>
  作者：Karin Lemke、Michael Lemke、Fritz Theil

  DOI：10.1021/jo970838d

  日期：1997.9.1

  A three-dimensional active site model of lipase from Pseudomonas cepacia-one of the most popular lipases in organic synthesis-was developed on the basis of the kinetic revolution of 3-(aryloxy)propan-2-ols. Size and shape of both hydrophobic binding pockets of the active site of this lipase were determined by substrate mapping in combination with molecular modeling for substrates and nonsubstrates. This model explains and predicts whether a compound is accepted as a substrate or not and allows to assess the enantiomer selectivity of the lipase-catalyzed reaction.