Mol:BMCCPUAPq002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  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 
    8.2200   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.8891    0.3355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    9.8672    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5801    1.2866    0.0000 N   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 
    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 
    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 
    7.2418   -0.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5290   -1.3587    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 
 11  9  1  0  0  0  0 
  9  4  1  0  0  0  0 
  9  8  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 20  1  6  0  0  0 
  4  5  2  0  0  0  0 
  4  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 21  1  1  0  0  0 
 14 20  1  6  0  0  0 
  5  6  1  0  0  0  0 
  3  2  2  0  0  0  0 
 13 22  1  1  0  0  0 
 14 15  1  0  0  0  0 
  6  1  2  0  0  0  0 
  6 10  1  0  0  0  0 
 22 23  1  0  0  0  0 
 15 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 26  1  0  0  0  0 
 23 25  2  0  0  0  0 
 27 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 28  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  1  0  0  0 
 18 29  1  0  0  0  0 
  5  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
S  SKP  7 
ID	BMCCPUAPq002 
NAME	(2R,3S,4R,5R) -5- (6-Amino-7H-purin-9-ium-9-yl) -4-hydroxy-3-phosphonooxyoxolan-2-yl] methyl (2R) -2-amino-3-hydroxypropanoic acid 
CAS_RN	55171-00-1 
FORMULA	C13H19N6O9P 
EXACTMASS	434.0951 
AVERAGEMASS	434.2987 
SMILES	OC[C@H](N)C(=O)OC[C@@H](O1)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C05820 
M  END