1-Hexadecanoyl-sn-glycero-3-phosphoserine | 116947-34-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 甘油磷脂
• 英文名称: 1-Hexadecanoyl-sn-glycero-3-phosphoserine
• 英文别名: (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• CAS: 116947-34-3
• 化学式: C₂₂H₄₄NO₉P
• 分子量: 497.6
• InChiKey: XIVOBOJQPNEUSC-UXHICEINSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  33
• 可旋转键数：
  24
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  166
• 氢给体数：
  4
• 氢受体数：
  10

文献信息

• Systems and Methods For Determination of Compounds for Stimulation or Inhibition of Neocalcification
  申请人：Genge Brian

  公开号：US20090124579A1

  公开（公告）日：2009-05-14

  Disclosed are systems and methods as may be used for development of compounds that can be utilized for prevention of pathological calcification. Disclosed are functional models can represent in great detail the first steps in protein-membrane interaction leading to calcification. Disclosed compounds include those that interfere with pathologic calcification processes and thus may be used as part of a formulation or composition for preventing pathological calcifications. Modeling methods and systems can include in vitro and/or in silico dynamic molecular modeling of biological materials including representative mineralization models in conjunction with substances that can affect normal or pathogenic calcification processes. Disclosed models can examine interactions of biological components involved in calcification including calcium, inorganic phosphate, phosphatidylserine, and annexin-5 protein.