Mol:BMMCBZ2Pa016

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 59 62  0  0  1  0  0  0  0  0999 V2000 
    4.9344   -3.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2653   -3.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2872   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9781   -4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -5.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6254   -4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9126   -4.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.5817   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5599   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8689   -4.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -4.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.9170   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.0510   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.0510   -1.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.9170   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.7830   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.7830   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.5262   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   26.1194    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.1249    0.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   26.6490   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4558    1.1840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   24.6637    2.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   23.7976    2.6622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   23.0545    1.9930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   22.0764    2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.5772    2.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6931    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.4612    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.4072    1.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5021    4.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   25.0899    3.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.9144    5.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.3112    4.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.4291    1.6657    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   20.2212    0.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.6370    2.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.4509    1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7818    1.1305    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   19.5249    0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.0387    1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.1127    0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.1345    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.4654   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.2085   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.7222    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.7963   -0.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   14.8181   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1490   -1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   13.1708   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.5017   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5236   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.8544   -2.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    9.8763   -2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2071   -3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2290   -2.8241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   16.1053   -1.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.5091    0.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.2145   -0.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 12 17  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 15  2  0  0  0  0 
 20 19  1  0  0  0  0 
 19 18  2  0  0  0  0 
 18 16  1  0  0  0  0 
 15 20  1  0  0  0  0 
 17 21  1  0  0  0  0 
 25 29  1  6  0  0  0 
 24 25  1  0  0  0  0 
 22 29  1  6  0  0  0 
 24 23  1  0  0  0  0 
 22 23  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 30  1  0  0  0  0 
 22 20  1  0  0  0  0 
 30 35  1  0  0  0  0 
 35 37  1  0  0  0  0 
 35 36  2  0  0  0  0 
 35 38  1  0  0  0  0 
 42 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 42 43  1  0  0  0  0 
 39 38  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 47  1  0  0  0  0 
 44 45  1  0  0  0  0 
 44 46  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 57  1  1  0  0  0 
 48 58  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 
 51 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 52 59  2  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 23 27  1  1  0  0  0 
 24 28  1  1  0  0  0 
 32 31  1  0  0  0  0 
 31 34  1  0  0  0  0 
 31 33  2  0  0  0  0 
 28 31  1  0  0  0  0 
 56  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  2  1  0  0  0  0 
  2  1  2  0  0  0  0 
  1  6  1  0  0  0  0 
  6  5  2  0  0  0  0 
  5  4  1  0  0  0  0 
  8  7  2  0  0  0  0 
  7  1  1  0  0  0  0 
  4 11  1  0  0  0  0 
S  SKP  7 
ID	BMMCBZ2Pa016 
NAME	4-Coumaroyl-CoA 
FORMULA	C30H42N7O18P3S 
EXACTMASS	913.1519 
AVERAGEMASS	913.6781 
SMILES	n(c(N)1)cnc(n([C@H](O3)[C@@H]([C@@H]([C@H]3COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc(c4)ccc(c4)O)OP(O)(O)=O)O)2)c(nc2)1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C00223 
M  END