4-[(2R)-3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl]butanoic acid

• 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: 4-[(2R)-3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl]butanoic acid
• 化学式: C₂₂H₄₃NO₄
• 分子量: 385.588
• InChiKey: CJYIFEMDKHNCMY-JOCHJYFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  27
• 可旋转键数：
  16
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.95
• 拓扑面积：
  70
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  5-doxylstearic acid 在 苯肼 作用下， 生成 4-[(2R)-3-hydroxy-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-2-yl]butanoic acid
  参考文献：
  名称：

  DEER in biological multispin-systems: A case study on the fatty acid binding to human serum albumin

  摘要：

  In this study, self-assembled systems of human serum albumin (HSA) and spin-labeled fatty acids are characterized by double electron-electron resonance (DEER). HSA, being the most important transport protein of the human blood, is capable to host up to seven paramagnetic fatty acid derivatives. DEER measurements of these self-assembled multispin clusters are strongly affected by correlations of more than two spins, the evaluation of the latter constituting the central topic of this paper. While the DEER modulation depth can be used to obtain qualitative information of the number of coupled spins, the quantitative analysis is hampered by the occurrence of cluster mixtures with different numbers of coupled spins and contributions from unbound spin-labeled material. Applying flip angle dependent DEER measurements, unwanted multispin correlations were found to lead not only to a broadening of the distance peaks but also to cause small distances to be overestimated and large distances to be suppressed. It is thus favorable to use spin-diluted systems with an average of two paramagnetic molecules per spin cluster when a quantitative analysis of the distance distribution is sought. (C) 2011 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jmr.2011.03.003

文献信息

• DEER in biological multispin-systems: A case study on the fatty acid binding to human serum albumin
  作者：Matthias J.N. Junk、Hans W. Spiess、Dariush Hinderberger

  DOI：10.1016/j.jmr.2011.03.003

  日期：2011.6

  In this study, self-assembled systems of human serum albumin (HSA) and spin-labeled fatty acids are characterized by double electron-electron resonance (DEER). HSA, being the most important transport protein of the human blood, is capable to host up to seven paramagnetic fatty acid derivatives. DEER measurements of these self-assembled multispin clusters are strongly affected by correlations of more than two spins, the evaluation of the latter constituting the central topic of this paper. While the DEER modulation depth can be used to obtain qualitative information of the number of coupled spins, the quantitative analysis is hampered by the occurrence of cluster mixtures with different numbers of coupled spins and contributions from unbound spin-labeled material. Applying flip angle dependent DEER measurements, unwanted multispin correlations were found to lead not only to a broadening of the distance peaks but also to cause small distances to be overestimated and large distances to be suppressed. It is thus favorable to use spin-diluted systems with an average of two paramagnetic molecules per spin cluster when a quantitative analysis of the distance distribution is sought. (C) 2011 Elsevier Inc. All rights reserved.