4-{3-[(2E,5E,8E)-十四碳-2,5,8-三烯-1-基]噁丙环-2-基}丁酸 | 81246-84-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 4-{3-[(2E,5E,8E)-十四碳-2,5,8-三烯-1-基]噁丙环-2-基}丁酸
• 中文别名: 4-[3-[(2Z,5Z,8Z)-十四碳-2,5,8-三烯基]环氧乙烷-2-基]丁酸
• 英文名称: 4-[3-(Tetradeca-2,5,8-trien-1-yl)oxiran-2-yl]butanoic acid
• 英文别名: 4-(3-tetradeca-2,5,8-trienyloxiran-2-yl)butanoic acid
• CAS: 81246-84-6
• 化学式: C₂₀H₃₂O₃
• 分子量: 320.5
• InChiKey: VBQNSZQZRAGRIX-UHFFFAOYSA-N

物化性质

• 沸点：
  456.7±25.0 °C(Predicted)
• 密度：
  0.983±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  23
• 可旋转键数：
  14
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  3

文献信息

• Metabolomics-Based Identification of Disease-Causing Agents
  申请人：Skolnick Jeffrey

  公开号：US20110246081A1

  公开（公告）日：2011-10-06

  A method, computer-readable medium, and system for identifying one or more metabolites associated with a disease, comprising: comparing gene expression data from diseased cells to gene expression data from control cells in order to deduce genes that are differentially-regulated in the diseased cells relative to the control cells; based on enzyme function and pathway data for all human metabolites that utilize the genes that are differentially-regulated in the disease cells, identifying one or more metabolites whose intracellular levels are higher or lower in diseased cells than in control cells, and thereby associating the one or more metabolites with the disease.