4460-95-1 (trans-2-Hexadecenoyl CoA,Coenzyme A, S-(2E)-2-hexadecenoate)

CAS号:
4460-95-1
中文名称:
trans-2-Hexadecenoyl CoA
英文名称:
Coenzyme A, S-(2E)-2-hexadecenoate
分子式:
C37H64N7O17P3S
分子量:
1003.92705154419

trans-2-Hexadecenoyl CoA(4460-95-1)名称与标识符

名称

英文别名:
S-[2-[3-[[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] (E)-hexadec-2-enethioate;S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyp;S-[2-[3-[[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] (E;S-[2-[3-[[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] he; trans-2-Hexadecenoyl-S-coenzyme A; trans-2-Hexadecenoyl CoA; Coenzyme A, S-trans-2-hexadecenoate (7CI); Coenzyme A, S-2-hexadecenoate, (E)-;Coenzyme A, (E)-S-2-hexadecenoate (8CI);Coenzyme A, S-(2E)-2-hexadecenoate;S-[2-[3-[[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] hexadec-2-enethioate;4460-95-1;CTK4I8335;DTXSID70331510;Coenzyme A, S-2-hexadecenoate, (E)-;Coenzyme A, S-trans-2-hexadecenoate (7CI);trans-2-Hexadecenoyl CoA;trans-2-Hexadecenoyl-S-coenzyme A;

标识符

InChIKey:
JUPAQFRKPHPXLD-OBWMFSMUSA-N
Inchi:
1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+/t26-,30-,31-,32?,36-/m1/s1
SMILES:
S(C(/C=C/CCCCCCCCCCCCC)=O)CCNC(CCNC(C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

trans-2-Hexadecenoyl CoA(4460-95-1)物化性质

实验特性

  • LogP : 2.319

计算特性

  • 精确分子量 : 1003.32922577g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 33
  • 同位素质量 : 1003.32922577g/mol
  • 重原子数量 : 65
  • 复杂度 : 1670
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 1
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.6
  • 拓扑分子极性表面积 : 389Ų

trans-2-Hexadecenoyl CoA(4460-95-1)推荐厂家 更多厂家(1)

公司名称手机号/电话联系人QQ微信询单
上海楷森生物科技有限公司 17558870519
175-58870519
赵经理 3003926540
询单

trans-2-Hexadecenoyl CoA(4460-95-1)合成路线

合成路线:3 步
反应条件:
参考文献:
Analysis of Enoyl-coenzyme A hydratase activity and its stereospecificity using high-performance liquid chromatography equipped with chiral separation column
By Tsuchida, Shirou et al, Journal of Oleo Science, 2011, 60(5), 221-228