190063-12-8 (月桂酰辅酶A 锂盐,Lauroyl coenzyme A lithium salt)

CAS号:
190063-12-8
中文名称:
月桂酰辅酶A 锂盐
英文名称:
Lauroyl coenzyme A lithium salt
分子式:
C33H57LiN7O17P3S
分子量:
955.769670248032

月桂酰辅酶A 锂盐(190063-12-8)名称与标识符

名称

中文别名:
月桂酰辅酶A 锂盐;月桂酰辅酶 A 锂盐;
英文别名:
Coenzyme A,S-dodecanoate, lithium salt (9CI);adenosine, 5'-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxododecyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), monolithium salt;Lauroyl coenzyme A lithium salt;C12-CoA;Dodecanoyl-Coenzyme A lithium salt;LAUROYL COENZYME A, LITHIUM;N-DODECANOYL COENZYME A LITHIUM SALT;LAUROYL COENZYME A C12:0 LITHIUM SALT;coenzyme A lauroyl derivative (C12:0), lithium salt;190063-12-8;lithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-dodecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate;Lauroyl coenzyme a,lithium;Coenzyme A, S-dodecanoate, lithium salt (9CI);CID 117072655;Dodecanoyl-Coenzyme A lithium salt;Lauroyl coenzymeA lithium salt;MFCD01310860;lithium(1+) (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-[(2-{[2-(dodecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl hydrogen phosphate;

标识符

MDL:
MFCD01310860
InChIKey:
FWNUZMNRIPYTPZ-CDSRRKEDSA-M
Inchi:
1S/C33H58N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40;/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48);/q;+1/p-1/t22-,26-,27-,28+,32-;/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=NC3=C(N)N=CN=C23)O1)O)OP(=O)(O)[O-])O)=O)=O)C(CCCCCCCCCCC)=O.[Li+]

月桂酰辅酶A 锂盐(190063-12-8)物化性质

实验特性

  • PSA : 363.63

计算特性

  • 精确分子量 : 949.28264
  • 氢键供体数量 : 8
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 30
  • 同位素质量 : 955.29045398g/mol
  • 重原子数量 : 62
  • 复杂度 : 1570
  • 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 : 2
  • 拓扑分子极性表面积 : 392Ų

月桂酰辅酶A 锂盐(190063-12-8)安全信息

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