134785-93-6 (3-Hydroxy-3-methylglutaryldithio-CoA,Coenzyme A, S-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)thio]- (9CI))

CAS号:
134785-93-6
中文名称:
3-Hydroxy-3-methylglutaryldithio-CoA
英文名称:
Coenzyme A, S-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)thio]- (9CI)
分子式:
C27H44N7O20P3S2
分子量:
943.724447250366

3-Hydroxy-3-methylglutaryldithio-CoA(134785-93-6)名称与标识符

名称

英文别名:
Coenzyme A,S-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)thio]- (9CI);3-hydroxy-3-methylglutaryldithio-coenzyme A;5-[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]ethy;(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,22-tetrahydroxy-8,8,22-trimethyl-10,14,20-trioxo-2,4,6-trioxa-18,19-;3-Hydroxy-3-methylglutaryldithio-coa;Coenzyme A, 3-hydroxy-3-methylglutaryldithio-;Coenzyme A, S-((4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)thio)-;Hmgdithio-coa;S-((4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)thio)coenzyme A;134785-93-6;9-{5-O-[{[(4-{[3-({2-[(4-Carboxy-3-hydroxy-3-methylbutanoyl)disulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;3-Hydroxy-3-methylglutaryldithio-CoA; (Acyl-CoA); [M+H]+;;C27-H44-N7-O20-P3-S2;5-[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]ethyldisulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid;C27H44N7O20P3S2;DTXSID10928761;

标识符

InChIKey:
DLQIGXWYURVVQD-SJBCKIPMSA-N
Inchi:
1S/C27H44N7O20P3S2/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-59-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1
SMILES:
S(C(CC(C)(CC(=O)O)O)=O)SCCNC(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

3-Hydroxy-3-methylglutaryldithio-CoA(134785-93-6)物化性质

实验特性

  • LogP : 1.19050
  • PSA : 508.17000
  • 折射率 : 1.715
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.88

计算特性

  • 精确分子量 : 943.13
  • 氢键供体数量 : 11
  • 氢键受体数量 : 26
  • 可旋转化学键数量 : 25
  • 同位素质量 : 943.13
  • 重原子数量 : 59
  • 复杂度 : 1640
  • 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) : -6.6
  • 拓扑分子极性表面积 : 472Ų

3-Hydroxy-3-methylglutaryldithio-CoA(134785-93-6)推荐厂家 更多厂家(1)

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