Mol:BMFYS4ESa001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 54 56  0  0  1  0  0  0  0  0999 V2000 
    4.6254   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9781   -4.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.2872   -5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9344   -4.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -3.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.9825   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   21.1165   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.1165   -1.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   21.9825   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8486   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8486   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.5917   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.1850    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.1904    0.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.7146   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   21.5213    1.1840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   21.7292    2.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   20.8632    2.6622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   20.1201    1.9930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   19.1419    2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.6428    2.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.7587    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.5268    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.4728    1.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.5677    4.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   22.1555    3.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.9799    5.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3767    4.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.4946    1.6657    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   17.2867    0.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.7025    2.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5165    1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8474    1.1305    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5905    0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.1042    1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.1782    0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.2001    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.5309   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.2741   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.7878    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.8618   -0.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   11.8837   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.2145   -1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2364   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.5673   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5891   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.9200   -2.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    6.9418   -2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2727   -3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2946   -2.8241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   13.1708   -1.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5747    0.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2801   -0.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 20 24  1  6  0  0  0 
 19 20  1  0  0  0  0 
 17 24  1  6  0  0  0 
 19 18  1  0  0  0  0 
 17 18  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 25  1  0  0  0  0 
 17 15  1  0  0  0  0 
 25 30  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 33  1  0  0  0  0 
 37 34  1  0  0  0  0 
 34 36  2  0  0  0  0 
 34 35  1  0  0  0  0 
 37 38  1  0  0  0  0 
 34 33  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 42  1  0  0  0  0 
 39 41  1  0  0  0  0 
 39 40  1  0  0  0  0 
 42 43  1  0  0  0  0 
 42 52  1  1  0  0  0 
 43 53  2  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 54  2  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 
 18 22  1  1  0  0  0 
 19 23  1  1  0  0  0 
 27 26  1  0  0  0  0 
 26 29  1  0  0  0  0 
 26 28  2  0  0  0  0 
 23 26  1  0  0  0  0 
 51  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1  5  2  0  0  0  0 
 11 12  1  0  0  0  0 
 10  9  1  0  0  0  0 
  9  8  2  0  0  0  0 
  8  7  1  0  0  0  0 
  7 12  2  0  0  0  0 
 11 10  2  0  0  0  0 
 15 14  1  0  0  0  0 
 14 13  2  0  0  0  0 
 13 11  1  0  0  0  0 
 10 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  1  0  0  0 
  3  6  1  0  0  0  0 
S  SKP  7 
ID	BMFYS4ESa001 
NAME	S- [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] ethyl] (3R) -3-hydroxybutanethioic acid 
21804-29-5 
FORMULA	C25H42N7O18P3S 
EXACTMASS	853.1519 
AVERAGEMASS	853.6246 
SMILES	n(c3N)cnc(c32)n(cn2)[C@@H]([C@@H]1O)O[C@@H]([C@H]1OP(O)(O)=O)COP(OP(O)(=O)OCC([C@@H](O)C(NCCC(NCCSC(C[C@@H](C)O)=O)=O)=O)(C)C)(O)=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C03561 
M  END