Mol:BMFYB4CAa016

From Metabolomics.JP
(Difference between revisions)
Jump to: navigation, search
 
Line 121: Line 121:
 
S  SKP  7  
 
S  SKP  7  
 
ID BMFYB4CAa016  
 
ID BMFYB4CAa016  
NAME Citramalyl-CoA
+
NAME 4- [2- [3- [ [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-hydroxy-2-methyl-4-oxobutanoic acid
 +
CAS_RN 3902-16-7
 
FORMULA C26H42N7O20P3S  
 
FORMULA C26H42N7O20P3S  
 
EXACTMASS 897.1418  
 
EXACTMASS 897.1418  

Latest revision as of 16:48, 16 June 2010

BMFYB4CAa016.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 57 59  0  0  1  0  0  0  0  0999 V2000 
    2.9781   -4.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -3.7309    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    4.3164   -2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2946   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3904   -4.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2872   -5.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9041   -3.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.6036   -4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.6517   -2.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7856   -1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7856   -0.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   22.6517   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.5177   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.5177   -1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.2608    0.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.8541    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8596    0.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.3837   -2.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   22.1904    1.5556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   22.3984    2.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   21.5323    3.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   20.7892    2.3646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   19.8110    2.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3119    2.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.4278    4.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.1959    1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.1419    1.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.2368    4.6160    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8246    3.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.6490    5.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.0458    5.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.1638    2.0373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   17.9559    1.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.3717    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.1856    2.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5165    1.5021    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   17.2596    0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.7733    2.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8474    0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.8692    0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.2001    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.9432   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.4569    0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.5309   -0.5195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   12.5528   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.8837   -1.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   10.9055   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2364   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2582   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5891   -2.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    7.6110   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.9418   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9637   -2.4525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   13.8400   -1.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   12.2438    0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9492   -0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 10 15  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 13  2  0  0  0  0 
 18 17  1  0  0  0  0 
 17 16  2  0  0  0  0 
 16 14  1  0  0  0  0 
 13 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 23 27  1  6  0  0  0 
 22 23  1  0  0  0  0 
 20 27  1  6  0  0  0 
 22 21  1  0  0  0  0 
 20 21  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 28  1  0  0  0  0 
 20 18  1  0  0  0  0 
 28 33  1  0  0  0  0 
 33 35  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 36  1  0  0  0  0 
 40 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
 40 41  1  0  0  0  0 
 37 36  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 45  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 44  1  0  0  0  0 
 45 46  1  0  0  0  0 
 45 55  1  1  0  0  0 
 46 56  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 50 57  2  0  0  0  0 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 21 25  1  1  0  0  0 
 22 26  1  1  0  0  0 
 30 29  1  0  0  0  0 
 29 32  1  0  0  0  0 
 29 31  2  0  0  0  0 
 26 29  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4 54  1  0  0  0  0 
  4  9  2  0  0  0  0 
  1  6  1  0  0  0  0 
  1  7  2  0  0  0  0 
  2  1  1  0  0  0  0 
  2  5  1  4  0  0  0 
  2  8  1  0  0  0  0 
S  SKP  7 
ID	BMFYB4CAa016 
NAME	4- [2- [3- [ [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-hydroxy-2-methyl-4-oxobutanoic acid 
CAS_RN	3902-16-7 
FORMULA	C26H42N7O20P3S 
EXACTMASS	897.1418 
AVERAGEMASS	897.6341 
SMILES	C([C@H](C(NCCC(NCCSC(CC(C(O)=O)(C)O)=O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C00904 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox