15621-60-0 (Isobutyryl CoA,Coenzyme A, S-(2-methylpropanoate))

CAS号:
15621-60-0
中文名称:
Isobutyryl CoA
英文名称:
Coenzyme A, S-(2-methylpropanoate)
分子式:
C25H42N7O17P3S
分子量:
837.623967647552

Isobutyryl CoA(15621-60-0)名称与标识符

名称

英文别名:
Coenzyme A,S-(2-methylpropanoate);[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[2-[2-(2-methylpropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxym;Isobutyryl-CoA;isobutyryl-coenzyme A;S-{(9R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-;S-{1-[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-methylpropanethioate (non-preferred name); Isobutyryl coenzyme A; Isobutyryl CoA; 2-Methylpropionyl-CoA;Coenzyme A, S-isobutyrate (6CI,7CI,8CI);Coenzyme A, S-(2-methylpropanoate);2-Methylpropanoyl-Coenzyme A;Isobutyryl CoA;S-(2-methylpropanoate;Q27458896;DTXSID90935397;S-(2-methylpropanoic acid;S-(2-methylpropanoyl)-CoA;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid;Isobutyryl-Coenzyme A (sodium salt);2-Methylpropionyl-Coenzyme A;S-(2-methylpropanoate)Coenzyme A;C00630;Isobutyryl- Coenzyme A;S-(2-methylpropanoate)CoA;CHEBI:15479;2-Methylpropanoyl-CoA;alpha-methylpropionyl-Coenzyme A;Isobutyryl coenzyme A lithium salt;Coenzyme A, isobutyryl-;15621-60-0;2-Methylpropionyl-CoA;S-(2-methylpropanoyl)-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-methylpropanethioate;isobutanoyl-CoA;MCC8272;J-000958;Isobutyryl- CoA;3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate};IB-CO6;LMFA07050331;alpha-methylpropionyl-CoA;Isobutyryl coenzyme A;S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 2-methylpropanethioate (non-preferred name);SCHEMBL59684;2-methylpropionyl-CoA(4-);2-methylpropanoyl-CoA(4-);S-(2-methylpropanoyl)-coenzyme A(4-);isobutyryl-coenzyme A(4-);isobutyryl-CoA tetraanion;

标识符

InChIKey:
AEWHYWSPVRZHCT-NDZSKPAWSA-N
Inchi:
1S/C25H42N7O17P3S/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/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(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)C)=O)CCNC(CCNC([C@@H](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

Isobutyryl CoA(15621-60-0)物化性质

实验特性

  • LogP : 0.68370
  • PSA : 418.36000
  • 折射率 : 1.7
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.83

计算特性

  • 精确分子量 : 837.157
  • 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 : 837.157
  • 重原子数量 : 53
  • 复杂度 : 1430
  • 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 : 389A^2

Isobutyryl CoA(15621-60-0)推荐厂家 更多厂家(2)

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
上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
询单

Isobutyryl CoA(15621-60-0)合成路线

合成路线:1 步
反应条件:
参考文献:
Identification of 3-sulfinopropionyl coenzyme A (CoA) desulfinases within the acyl-CoA dehydrogenase superfamily
By Schuermann, Marc et al, Journal of Bacteriology, 2014, 882-893, 13 pp.
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
合成路线:1 步
反应条件:
参考文献:
Point Mutations (Q19P and N23K) Increase the Operational Solubility of a 2α-O-Benzoyltransferase that Conveys Various Acyl Groups from CoA to a Taxane Acceptor
By Nawarathne, Irosha N. and Walker, Kevin D., Journal of Natural Products, 2010, 73(2), 151-159
合成路线:1 步
反应条件:
参考文献:
Thioester hydrolysis and C-C bond formation by carboxymethylproline synthase from the crotonase superfamily
By Batchelar, Edward T. et al, Angewandte Chemie, 2008, 47(48), 9322-9325

Isobutyryl CoA(15621-60-0)相关文献