6008-91-9 (Methacryloyl-CoA,Methylacrylyl-CoA)

CAS号:
6008-91-9
中文名称:
Methacryloyl-CoA
英文名称:
Methylacrylyl-CoA
分子式:
C25H40N7O17P3S
分子量:
835.6081

Methacryloyl-CoA(6008-91-9)名称与标识符

名称

英文别名:
Coenzyme A,S-(2-methyl-2-propenoate) (9CI);[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymet;methacrylyl-CoA;methacrylyl-coenzyme A;S-methacryloyl-CoA;Methylacrylyl-CoA;S-methacryloyl-coenzyme-A;2-Methylprop-2-enoyl-CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate};Coenzyme A, methacrylyl;NPALUEYCDZWBOV-NDZSKPAWSA-N;LMFA07050350;DB01675;Coenzyme A, S-(2-methyl-2-propenoate);2MC;C03460;Q28487605; Methylacrylyl-CoA ; Methacrylyl coenzyme A; Methacryloyl-CoA;Coenzyme A, S-methacrylate (6CI,8CI);S-(2-(3-(((2S)-4-((((2R,3S,4S,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL)METHOXY-OXIDANYL-PHOSPHORYL)OXY-OXIDANYL-PHOSPHORYL)OXY-3,3-DIMETHYL-2-OXIDANYL-BUTANOYL)AMINO)PROPANOYLAMINO)ETHYL) 2-METHYLPROP-2-ENETHIOATE;s-(2-methyl-2-propenoate) CoA;2-Methylprop-2-enoyl-Coenzyme A;s-(2-methyl-2-propenoate) Coenzyme A;Methacryloyl-CoA;SCHEMBL119749;CHEBI:27754;UNII-FZ43RKZ3NL;methacrylyl Coenzyme A;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] 2-methylprop-2-enethioate;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] 2-methylprop-2-enethioate;s-(2-methyl-2-propenoate;methylacrylyl-Coenzyme A;FZ43RKZ3NL;6008-91-9;s-(2-methyl-2-propenoic acid;methacrylyl CoA;

标识符

InChIKey:
NPALUEYCDZWBOV-NDZSKPAWSA-N
Inchi:
1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
SMILES:
S(C(C(=C([H])[H])C([H])([H])[H])=O)C([H])([H])C([H])([H])N([H])C(C([H])([H])C([H])([H])N([H])C([C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@]1([H])[C@]([H])([C@]([H])([C@]([H])(N2C([H])=NC3=C(N([H])[H])N=C([H])N=C23)O1)O[H])OP(=O)(O[H])O[H])O[H])=O)=O

Methacryloyl-CoA(6008-91-9)物化性质

计算特性

  • 精确分子量 : 835.14142500g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 21
  • 同位素质量 : 835.14142500g/mol
  • 重原子数量 : 53
  • 复杂度 : 1480
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -4.6
  • 拓扑分子极性表面积 : 389

Methacryloyl-CoA(6008-91-9)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

Methacryloyl-CoA(6008-91-9)合成路线

合成路线:1 步
反应条件:
参考文献:
Synthesis of methacrylyl-CoA and (R)- and (S)-3-hydroxyisobutyryl-CoA
By Hawes, John W. and Harper, Edwin T., Methods in Enzymology, 2000, 324(Branched-Chain Amino Acids), 73-79