1383119-39-8 (2-Hydroxyisobutyryl-CoA,Coenzyme A, S-(2-hydroxy-2-methylpropanoate))

CAS号:
1383119-39-8
中文名称:
2-Hydroxyisobutyryl-CoA
英文名称:
Coenzyme A, S-(2-hydroxy-2-methylpropanoate)
分子式:
C25H42N7O18P3S
分子量:
853.6234

2-Hydroxyisobutyryl-CoA(1383119-39-8)名称与标识符

名称

英文别名:
S-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]o;Coenzyme A, S-(2-hydroxy-2-methylpropanoate);1383119-39-8;2-hydroxyisobutyryl-coenzyme A;Q27225424;2-hydroxyisobutanoyl-CoA;2-hydroxyisobutyryl-CoA;2-Hydroxy-2-methylpropanoyl-CoA;C21287;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};2-hydroxyisobutanoyl-coenzyme A;DTXSID601046752;3KK;S-{(3r,5r,9r)-1-[(2r,3s,4r,5r)-5-(6-Amino-9h-Purin-9-Yl)-4-Hydroxy-3-(Phosphonooxy)tetrahydrofuran-2-Yl]-3,5,9-Trihydroxy-8,8-Dimethyl-3,5-Dioxido-10,14-Dioxo-2,4,6-Trioxa-11,15-Diaza-3lambda~5~,5lambda~5~-Diphosphaheptadecan-17-Yl} 2-Hydroxy-2-Methylpropanethioate;CHEBI:132116;SCHEMBL119813;

标识符

InChIKey:
FFVUICCDNWZCRC-UHFFFAOYSA-N
Inchi:
1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
SMILES:
S(C(C(C([H])([H])[H])(C([H])([H])[H])O[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])C1([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

2-Hydroxyisobutyryl-CoA(1383119-39-8)物化性质

计算特性

  • 精确分子量 : 853.15199g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 21
  • 同位素质量 : 853.15199g/mol
  • 重原子数量 : 54
  • 复杂度 : 1480
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 5
  • 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) : -5.7
  • 拓扑分子极性表面积 : 409
  • 分子量 : 853.6g/mol

2-Hydroxyisobutyryl-CoA(1383119-39-8)推荐厂家 更多厂家(3)

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
湖北瑞玛标物科技有限公司 15787879035叶栋伟 2463384341 询单
湖北瑞玛标物科技有限公司 15787879035叶栋伟 2463384341 询单

2-Hydroxyisobutyryl-CoA(1383119-39-8)合成路线

合成路线:1 步
反应条件:
参考文献:
Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA
By Zahn, Michael et al, Journal of Biological Chemistry, 2022, 298(1), 101522
合成路线:1 步
反应条件:
参考文献:
Bacterial Acyl-CoA Mutase Specifically Catalyzes Coenzyme B12-dependent Isomerization of 2-Hydroxyisobutyryl-CoA and (S)-3-Hydroxybutyryl-CoA
By Yaneva, Nadya et al, Journal of Biological Chemistry, 2012, 287(19), 15502-15511