111769-66-5 (2-Hydroxyglutaryl-1-CoA,Coenzyme A, S-[5-hydrogen (2R)-2-hydroxypentanedioate])

CAS号:
111769-66-5
中文名称:
2-Hydroxyglutaryl-1-CoA
英文名称:
Coenzyme A, S-[5-hydrogen (2R)-2-hydroxypentanedioate]
分子式:
C26H42N7O20P3S
分子量:
897.632868289948

2-Hydroxyglutaryl-1-CoA(111769-66-5)名称与标识符

名称

英文别名:
Coenzyme A,S-[5-hydrogen (2R)-2-hydroxypentanedioate] (9CI);(4R)-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;2-hydroxyglutaryl-1-coenzyme A;(9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,20-tetrahydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name);2-Hydroxyglutaryl-1-coa;Coenzyme A, S-(5-hydrogen 2-hydroxypentanedioate), (R)-;(4R)-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]ethylsulfanyl]-4-hydroxy-5-oxopentanoic acid;DTXSID50920562;9-{5-O-[{[(4-{[3-({2-[(4-Carboxy-2-hydroxybutanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;111769-66-5;CHEBI:134246;(R)-2-hydroxyglutaryl-coenzyme A;SCHEMBL421319;ITRSBJZNLOYNNR-WZZMXTMRSA-N;3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-{[(2R)-4-carboxy-2-hydroxybutanoyl]sulfanyl}ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate};(R)-(2-Hydroxyglutaryl)coenzyme A;(R)-2-Hydroxyglutaryl-1-CoA;

标识符

InChIKey:
ITRSBJZNLOYNNR-WZZMXTMRSA-N
Inchi:
1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,14-,18-,19-,20+,24-/m1/s1
SMILES:
S(C([C@@H](CCC(=O)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

2-Hydroxyglutaryl-1-CoA(111769-66-5)物化性质

计算特性

  • 精确分子量 : 897.14181892g/mol
  • 氢键供体数量 : 11
  • 氢键受体数量 : 25
  • 可旋转化学键数量 : 24
  • 同位素质量 : 897.14181892g/mol
  • 重原子数量 : 57
  • 复杂度 : 1560
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : -6.4
  • 拓扑分子极性表面积 : 447Ų

2-Hydroxyglutaryl-1-CoA(111769-66-5)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

2-Hydroxyglutaryl-1-CoA(111769-66-5)合成路线

合成路线:1 步
反应条件:
参考文献:
On the thermodynamic equilibrium between (R)-2-hydroxyacyl-CoA and 2-enoyl-CoA
By Parthasarathy, Anutthaman et al, FEBS Journal, 2010, 277(7), 1738-1746