18-hydroxyoctadecanoyl-CoA

• 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: 18-hydroxyoctadecanoyl-CoA
• 英文别名: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 18-hydroxyoctadecanethioate
• 化学式: C₃₉H₇₀N₇O₁₈P₃S
• 分子量: 1050.01
• InChiKey: WMNWNRKMANJLHY-LFZQUHGESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  68
• 可旋转键数：
  37
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  409
• 氢给体数：
  10
• 氢受体数：
  23

反应信息

• 作为反应物：
  描述：

  18-hydroxyoctadecanoyl-CoA 、 1-oleoyl-2-lyso-sn-glycero-3-phosphate 在 亚精胺 乙二胺四乙酸 、 D-山梨糖 、 5,5'-二硫双(2-硝基苯甲酸) 作用下， 反应 0.02h， 生成
  参考文献：
  名称：

  Biosynthesis of Castor Oil: Effect of Polyamines on the Acylation of Lysophosphatidic Acid at thesn-2 Position with Ricinoleic Acid

  摘要：

  链长超过 3C 的二胺结构的多胺对于通过蓖麻 LPA 酰基转移酶反应从蓖麻油酰辅酶 A 和溶血磷脂酸 (LPA) 合成磷脂酸 (PA) 至关重要，这表明多胺调节酶对酰基辅酶 A 底物的亲和力体内。

  DOI：

  10.1271/bbb.70044

文献信息

• MULTICELLULAR METABOLIC MODELS AND METHODS
  申请人：Genomatica, Inc.

  公开号：US20150302141A1

  公开（公告）日：2015-10-22

  The invention provides a computer readable medium or media, having: (a) a first data structure relating a plurality of reactants to a plurality of reactions from a first cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (b) a second data structure relating a plurality of reactants to a plurality of reactions from a second cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (c) a third data structure relating a plurality of intra-system reactants to a plurality of intra-system reactions between said first and second cells, each of said intra-system reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (d) a constraint set for said plurality of reactions for said first, second and third data structures, and (e) commands for determining at least one flux distribution that minimizes or maximizes an objective function when said constraint set is applied to said first and second data structures, wherein said at least one flux distribution is predictive of a physiological function of said first and second cells. The first, second and third data structures also can include a plurality of data structures. Additionally provided is a method for predicting a physiological function of a multicellular organism. The method includes: (a) providing a first data structure relating a plurality of reactants to a plurality of reactions from a first cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (b) providing a second data structure relating a plurality of reactants to a plurality of reactions from a second cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (c) providing a third data structure relating a plurality of intra-system reactants to a plurality of intra-system reactions between said first and second cells, each of said intra-system reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (d) providing a constraint set for said plurality of reactions for said first, second and third data structures; (e) providing an objective function, and (f) determining at least one flux distribution that minimizes or maximizes an objective function when said constraint set is applied to said first and second data structures, wherein said at least one flux distribution is predictive of a physiological function of said first and second cells.