Mol:BMCCPUAPj019

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  1  0  0  0  0  0999 V2000 
    4.5981    3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    2.8235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    3.7321    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    2.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981    0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5981   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641   -0.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.3301    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2812   -0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8690    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2812    1.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    2.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5902   -1.4366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    7.0024   -2.2456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    7.5902   -3.0546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    8.5413   -2.7456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    9.3503   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7321    4.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4641    4.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000    2.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8660    3.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.0024   -2.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2812   -4.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5413   -1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2638   -2.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.0728   -3.5145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   10.4851   -4.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.6606   -2.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.8819   -4.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 18 26  1  6  0  0  0 
 18 17  1  0  0  0  0 
 15 26  1  6  0  0  0 
 17 16  1  0  0  0  0 
 15 16  1  0  0  0  0 
 18 19  1  0  0  0  0 
 16 24  1  1  0  0  0 
 17 25  1  1  0  0  0 
  8  7  1  0  0  0  0 
  7  6  2  0  0  0  0 
  6  5  1  0  0  0  0 
  5 10  2  0  0  0  0 
 10  9  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 13  1  0  0  0  0 
 13 12  2  0  0  0  0 
 12 11  1  0  0  0  0 
 11  8  1  0  0  0  0 
 10 14  1  0  0  0  0 
 15 11  1  0  0  0  0 
 31 28  1  0  0  0  0 
 28 27  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 27 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
  4 22  1  0  0  0  0 
  4 23  2  0  0  0  0 
  3  4  1  0  0  0  0 
  1 20  2  0  0  0  0 
  2  1  1  0  0  0  0 
  1 21  1  0  0  0  0 
  2 14  1  4  0  0  0 
S  SKP  7 
ID	BMCCPUAPj019 
NAME	Adenylo-succinic acid 
FORMULA	C14H18N5O11P 
EXACTMASS	463.074 
AVERAGEMASS	463.2935 
SMILES	OC(=O)CC(C(O)=O)Nc(n3)c(n2)c(nc3)n(c2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C03794 
M  END