6712-02-3 (2-Methylbutyryl-CoA,2-Methylbutyryl-CoA)

CAS号:
6712-02-3
中文名称:
2-Methylbutyryl-CoA
英文名称:
2-Methylbutyryl-CoA
分子式:
C26H44N7O17P3S
分子量:
851.6505

2-Methylbutyryl-CoA(6712-02-3)名称与标识符

名称

英文别名:
a-Methylbutyryl-CoA;6712-02-3; LogP; α-Methylbutyryl coenzyme A ; α-Methylbutyryl CoA; 2-Methylbutyryl CoA;Coenzyme A, S-(2-methylbutyrate) (8CI);Coenzyme A, S-(2-methylbutanoate);starbld0038493;LMFA07050190;Q27089462;SCHEMBL120171;2-Methylbutyryl CoA;2-methylbutyryl-CoA;C01033;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate};2-methylbutanoyl-coenzyme A;LYNVNYDEQMMNMZ-XGXNYEOVSA-N;2-methylbutanoyl-CoA;2-methylbutyryl-coenzyme A;S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 2-methylbutanethioate;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-methylbutanethioate;DTXSID00745424;CHEBI:15477;S-(2-methylbutanoyl)-CoA;alpha-Methylbutyrylcoenzyme A;6712-02-3;α-Methylbutyryl CoA;α-Methylbutyryl coenzyme A;

标识符

InChIKey:
LYNVNYDEQMMNMZ-XGXNYEOVSA-N
Inchi:
1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t14?,15-,18-,19-,20+,24-/m1/s1
SMILES:
O[C@@H]1[C@@H]([C@H](O[C@@]1([H])N1C=NC2=C(N=CN=C12)N)COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)CC)OP(O)(O)=O

2-Methylbutyryl-CoA(6712-02-3)物化性质

实验特性

  • 折射率 : 1.693
  • 密度 : 1.8

计算特性

  • 精确分子量 : 851.17272513g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 22
  • 同位素质量 : 851.17272513g/mol
  • 重原子数量 : 54
  • 复杂度 : 1450
  • 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 : 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 : 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 : 389Ų

2-Methylbutyryl-CoA(6712-02-3)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

2-Methylbutyryl-CoA(6712-02-3)合成路线

合成路线:1 步
反应条件:
参考文献:
Broad Substrate Specificity of the Loading Didomain of the Lipomycin Polyketide Synthase
By Yuzawa, Satoshi et al, Biochemistry, 2013, 52(22), 3791-3793

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