乙酰基-去磷酰-辅酶 A | 31664-34-3

• 分子结构分类: 有机化合物 - 核苷、核苷酸和类似物 - 嘌呤核苷酸
• 中文名称: 乙酰基-去磷酰-辅酶 A
• 中文别名: 乙酰基-去磷酰-辅酶A
• 英文名称: acetyl-coenzyme A
• 英文别名: acetyl-dephospho-CoA；acyl-dephospho-CoA；Acetyl-dephospho-coenzyme A；S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
• CAS: 31664-34-3
• 化学式: C₂₃H₃₇N₇O₁₄P₂S
• 分子量: 729.599
• InChiKey: XEFUABMMGJVHSD-ZSJPKINUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.5
• 重原子数：
  47
• 可旋转键数：
  18
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  342
• 氢给体数：
  8
• 氢受体数：
  19

反应信息

• 作为产物：
  描述：

  sodium acetate 、 3'-脱磷酸辅酶 A 在 potassium dihydrogenphosphate 、 acetyl-CoA synthetase 、 5’-三磷酸腺苷 、 magnesium chloride 作用下， 生成 乙酰基-去磷酰-辅酶 A
  参考文献：
  名称：

  Novel approach in LC-MS/MS using MRM to generate a full profile of acyl-CoAs: discovery of acyl-dephospho-CoAs

  摘要：

  A metabolomic approach to selectively profile all acyl-CoAs was developed using a programmed multiple reaction monitoring (MRM) method in LC-MS/MS and was employed in the analysis of various rat organs. The programmed MRM method possessed 300 mass ion transitions with the mass difference of 507 between precursor ion (Q1) and product ion (Q3), and the precursor ion started from m/z 768 and progressively increased one mass unit at each step. Acyl-dephospho-CoAs resulting from the dephosphorylation of acyl-CoAs were identified by accurate MS and fragmentation. Acyl-dephospho-CoAs were also quantitatively scanned by the MRM method with the mass difference of 427 between Q1 and Q3 mass ions. Acyl-CoAs and dephospho-CoAs were assayed with limits of detection ranging from 2 to 133 nM. The accuracy of the method was demonstrated by assaying a range of concentrations of spiked acyl-CoAs with the results of 80-114%. The distribution of acyl-CoAs reflects the metabolic status of each organ. The physiological role of dephosphorylation of acyl-CoAs remains to be further characterized.(jlr) The methodology described herein provides a novel strategy in metabolomic studies to quantitatively and qualitatively profile all potential acyl-CoAs and acyl-dephospho-CoAs.

  DOI：

  10.1194/jlr.d045112