Mol:BMCCPUAPc010

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  1  0  0  0  0  0999 V2000 
    3.7321    3.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    2.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    2.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1229    1.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5296    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5241    0.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    3.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1933    0.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.9854   -0.9041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.8514   -1.4041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    5.5945   -0.7349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    6.5727   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0718   -1.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9559   -2.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1878    0.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2418   -0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1469   -2.9864    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5591   -2.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3379   -3.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7347   -3.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2200   -0.4076    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
    8.0120   -1.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.4279    0.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.1981   -0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.8672    0.1276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   10.6104   -0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.1241    0.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.5364    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 14 18  1  6  0  0  0 
 13 14  1  0  0  0  0 
 11 18  1  6  0  0  0 
 13 12  1  0  0  0  0 
 11 12  1  0  0  0  0 
 14 15  1  0  0  0  0 
 12 16  1  1  0  0  0 
 13 17  1  1  0  0  0 
  4  3  1  0  0  0  0 
  3  2  2  0  0  0  0 
  2  1  1  0  0  0  0 
  1  6  2  0  0  0  0 
  6  5  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  4  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11  9  1  0  0  0  0 
 30 28  2  0  0  0  0 
 28 27  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 31  1  0  0  0  0 
 27 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 19 15  1  0  0  0  0 
 17 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 20 23  1  0  0  0  0 
S  SKP  7 
ID	BMCCPUAPc010 
NAME	3'-Phospho-adenosine-5'-phospho-sulfate 
FORMULA	C10H15N5O13P2S 
EXACTMASS	506.9862 
AVERAGEMASS	507.2655 
SMILES	Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](COP(O)(=O)OS(O)(=O)=O)1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C00053 
M  END