6008-93-1 (Itaconoyl coenzyme A,Coenzyme A, S-(1-hydrogen methylenebutanedioate))

CAS号:
6008-93-1
中文名称:
Itaconoyl coenzyme A
英文名称:
Coenzyme A, S-(1-hydrogen methylenebutanedioate)
分子式:
C26H40N7O19P3S
分子量:
879.617588043213

Itaconoyl coenzyme A(6008-93-1)名称与标识符

名称

中文别名:
Itaconoyl-CoA;
英文别名:
2-[2-[3-[[4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonylmethyl]prop-2-enoic acid;2-[2-[3-[[4-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl; Itaconoyl coenzyme A ; Coenzyme A, S-itaconate (6CI); Coenzyme A, S-3-methylenesuccinate (7CI);Coenzyme A, S-(1-hydrogen methylenesuccinate) (8CI);Coenzyme A, S-(1-hydrogen methylenebutanedioate);Itaconoyl-CoA;C00531;DTXSID001315236;3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};Itaconoyl coenzyme A;4-[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]ethylsulfanyl]-2-methylidene-4-oxobutanoic acid;LMFA07050337;6008-93-1;CHEBI:15528;Itaconyl-CoA;Coenzyme A, S-3-methylenesuccinate (7CI);Coenzyme A, S-itaconate (6CI);

标识符

InChIKey:
NFVGYLGSSJPRKW-CITAKDKDSA-N
Inchi:
1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
SMILES:
S(C(CC(=C)C(=O)O)=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

Itaconoyl coenzyme A(6008-93-1)物化性质

计算特性

  • 精确分子量 : 879.13125424g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 24
  • 可旋转化学键数量 : 23
  • 同位素质量 : 879.13125424g/mol
  • 重原子数量 : 56
  • 复杂度 : 1590
  • 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) : -5.6
  • 拓扑分子极性表面积 : 426Ų

Itaconoyl coenzyme A(6008-93-1)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