5960-12-3 (Cyclohexanecarbonyl-CoA,Coenzyme A, S-cyclohexanecarboxylate)

CAS号:
5960-12-3
中文名称:
Cyclohexanecarbonyl-CoA
英文名称:
Coenzyme A, S-cyclohexanecarboxylate
分子式:
C28H46N7O17P3S
分子量:
877.687828540802

Cyclohexanecarbonyl-CoA(5960-12-3)名称与标识符

名称

英文别名:
cyclohexanecarboxyl-coenzyme A;cyclohexane-1-carbonyl-CoA;Cyclohexanecarboxyl-coa;Coenzyme A, S-cyclohexanecarboxylate;Cyclohexane-1-carboxyl-CoA;cyclohexane-1-carbonyl-coenzyme A;cyclohexane-1-carboxyl-coenzyme A;3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(cyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};Coenzyme A, cyclohexanecarboxyl-;LMFA07050312;C09823;Q27103771;9-{5-; Cyclohexanecarboxyl-CoA ; Cyclohexanecarbonyl-CoA;(Cyclohexylcarbonyl)coenzyme A;Cyclohexanecarboxyl-CoA; (Acyl-CoA); [M+H]+;;HBW774Y7U5;9-{5-O-[{[(4-{[3-({2-[(Cyclohexanecarbonyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;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] cyclohexanecarbothioate;SCHEMBL123621;DTXSID30975010;5960-12-3;Cyclohexanoyl CoA;Cyclohexanecarboxyl-CoA;CYCLOHEXANECARBONYL-COA;Cyclohexanoyl-Coenzyme A;Cyclohexanoyl Coenzyme A;(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-2-(((((((3R)-3-((2-((2-(CYCLOHEXANECARBONYLSULFANYL)ETHYL)CARBAMOYL)ETHYL)CARBAMOYL)-3-HYDROXY-2,2-DIMETHYLPROPOXY)(HYDROXY)PHOSPHORYL)OXY)(HYDROXY)PHOSPHORYL)OXY)METHYL)-4-HYDROXYOXOLAN-3-YL)OXY)PHOSPHONIC ACID;CHEBI:28557;UNII-HBW774Y7U5;AKOS040756183;S-Cyclohexanecarboxylate coenzyme A;

标识符

InChIKey:
QRSKGVRHSLILFG-TYHXJLICSA-N
Inchi:
1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
SMILES:
S(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)C(C1CCCCC1)=O

Cyclohexanecarbonyl-CoA(5960-12-3)物化性质

计算特性

  • 精确分子量 : 877.18837519g/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 : 877.18837519g/mol
  • 重原子数量 : 56
  • 复杂度 : 1510
  • 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) : -3.6
  • 拓扑分子极性表面积 : 389

Cyclohexanecarbonyl-CoA(5960-12-3)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
上海赛可锐生物科技有限公司 13003271654
021-58000709
赛可锐生物 3004122151
询单

Cyclohexanecarbonyl-CoA(5960-12-3)合成路线

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:
Profiling a Taxol Pathway 10β-Acetyltransferase: Assessment of the Specificity and the Production of Baccatin III by In Vivo Acetylation in E. coli
By Loncaric, Catherine et al, Chemistry & Biology (Cambridge, 2006, 13(3), 309-317