6712-03-4 (3-Methylcrotonyl CoA,Coenzyme A, S-(3-methyl-2-butenoate))

CAS号:
6712-03-4
中文名称:
3-Methylcrotonyl CoA
英文名称:
Coenzyme A, S-(3-methyl-2-butenoate)
分子式:
C26H42N7O17P3S
分子量:
849.6347

3-Methylcrotonyl CoA(6712-03-4)名称与标识符

名称

英文别名:
3-methylbut-2-enoyl-CoA;Dimethylacryloyl-CoA;DMA-CoA;3,3-dimethacrylyl-CoA;beta,beta-dimethacrylyl-CoA;3,3-dimethacrylyl-coenzyme A;beta,beta-dimethacrylyl-coenzyme A;S-(3-methylcrotonoyl)-coenzyme-A;S-(3-Methyl-crotonoyl)-coenzym-A;3-methylcrotonyl-CoA;3-methyl-2-butenoyl-CoA;3-Methylcrotonyl CoA;3-Methylcrotonoyl-CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methylbut-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}; β-Methylcrotonylcoenzyme A; β-Methylcrotonyl CoA; β-Dimethylacrylylcoenzyme A; 3-Methylcrotonyl CoA; Coenzyme A, S-senecioate (6CI);Coenzyme A, S-(3-methylcrotonate) (8CI);Coenzyme A, S-(3-methyl-2-butenoate);SCHEMBL1265972;C03069;Dimethylacryloyl-Coenzyme A;Q27089470;beta-Methylcrotonyl-Coenzyme A (HMDB01493;3-methylcrotonyl-Coenzyme A;CHEBI:15486;beta-methylcrotonoyl-Coenzyme A;LMFA07050232;b-Methylcrotonyl-Coenzyme A (HMDB01493;BETA-METHYLCROTONYL COENZYME A LITHIUM SALT;J-002123;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] 3-methylbut-2-enethioate;3-Methylcrotonoyl-Coenzyme A;beta-Methylcrotonyl-CoA (HMDB01493;6712-03-4;b-Methylcrotonyl-CoA (HMDB01493;beta-methylcrotonoyl-CoA;DTXSID801343051;3-Methylbut-2-enoyl-Coenzyme A;Coenzyme A, S-senecioate (6CI);β-Dimethylacrylylcoenzyme A;β-Methylcrotonyl CoA;β-Methylcrotonylcoenzyme A;

标识符

InChIKey:
BXIPALATIYNHJN-ZMHDXICWSA-N
Inchi:
1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
SMILES:
S(C(/C(/[H])=C(\C([H])([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

3-Methylcrotonyl CoA(6712-03-4)物化性质

计算特性

  • 精确分子量 : 849.157075g/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 : 849.157075g/mol
  • 重原子数量 : 54
  • 复杂度 : 1500
  • 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) : -4.2
  • 拓扑分子极性表面积 : 389
  • 分子量 : 849.6g/mol

3-Methylcrotonyl CoA(6712-03-4)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

3-Methylcrotonyl CoA(6712-03-4)合成路线

合成路线:1 步
反应条件:
参考文献:
Identification of an α-Oxoamine Synthase and a One-Pot Two-Step Enzymatic Synthesis of α-Amino Ketones
By Zhou, Ting et al, Organic Letters, 2021, 23(1), 37-41
合成路线:1 步
反应条件:
参考文献:
Screening and Engineering the Synthetic Potential of Carboxylating Reductases from Central Metabolism and Polyketide Biosynthesis
By Peter, Dominik M. et al, Angewandte Chemie, 2015, 54(45), 13457-13461

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