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琥珀酰辅酶A钠盐 | 108347-97-3

琥珀酰辅酶A钠盐结构式图片|108347-97-3结构式图片
琥珀酰辅酶A钠盐
Succinyl Coenzyme A Sodium
108347-97-3
C25H40N7O19P3S.xNa
865.59
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:琥珀酰辅酶A钠盐结构式
名称和标识符
InChIKey OGQAUOWZUXZONA-AAUTWNBBSA-L
Inchi InChI=1S/C25H40N7O19P3S.Na/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32;/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42);/q;+1/p-2/t13-,18-,19-,20?,24-;/m1./s1
SMILES O=C(CCC(SCCNC(CCNC(C(C(COP(OP(OC[C@H]1O[C@@H](N2C=NC3=C(N=CN=C23)N)[C@H](O)[C@@H]1OP([O-])(O)=O)(O)=O)(O)=O)(C)C)O)=O)=O)=O)[O-].[Na+]
别名信息
- 中文别名 -
  • 琥珀酰辅酶A钠盐
  • 琥珀酰辅酶A
  • 琥珀酰辅酶A 钠盐
- 英文别名 -
  • Coenzyme A, S-(hydrogenbutanedioate), sodium salt (9CI)
  • Succinyl coenzyme A sodium salt
  • disodium 1-{(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-[(hydroxyphosphinato)oxy]tetrahydrofuran-2-yl}-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oate 3,5-dioxide (non-preferred name)
  • Succinyl CoA, Li-salt
  • succinyl coenzyme A sodium
  • coenzyme A succinyl derivative, trisodium salt
  • 108347-97-3
  • 108347-97-3
  • 1-{(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-[(hydroxyphosphinato)oxy]oxolan-2-yl}-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphadocosan-22-oate (non-preferred name)
  • 1-{(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-[(hydroxyphosphinato)oxy]oxolan-2-yl}-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphadocosan-22-oate (non-preferred name)
  • 4-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
  • 4-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
  • DTXSID90849581
  • DTXSID90849581
  • SUCCINYL COENZYME A SODIUM SALT
  • SUCCINYL COENZYME A SODIUM SALT
  • Succinyl Coenzyme A Sodium
物化性质
实验特性
LogP -0.67090
PSA 406.59
计算特性
精确分子量 911.09544
氢键供体数量 8
氢键受体数量 24
可旋转化学键数量 22
同位素质量 865.11560417g/mol
重原子数量 55
复杂度 1500
同位素原子数量 0
确定原子立构中心数量 4
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)
互变异构体数量 12
表面电荷 -2
拓扑分子极性表面积 432Ų
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