Mol:BMMCBZ3Sa008

Revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 58 61  0  0  1  0  0  0  0  0999 V2000 
    4.9344   -3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6254   -4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -4.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9781   -3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2872   -2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2653   -2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9126   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2216   -4.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2946   -5.0535    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -3.9830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0 
   23.2697   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   22.4037   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.4037   -1.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.2697   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.1357   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.1357   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.8789   -0.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4721    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.4776    0.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   25.0018   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8085    1.1840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   23.0164    2.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   22.1504    2.6622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   21.4072    1.9930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   20.4291    2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.9299    2.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.0458    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.8140    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.7599    1.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8549    4.2445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   23.4426    3.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.2671    5.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6639    4.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7818    1.6657    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   18.5739    0.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.9897    2.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.8037    1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.1345    1.1305    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   17.8777    0.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.3914    1.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.4654    0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.4872    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.8181   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.5613   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.0750    0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1490   -0.8910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   13.1708   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.5017   -1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   11.5236   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.8544   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.8763   -1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2071   -2.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    8.2290   -2.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5599   -3.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.5817   -2.8241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   14.4580   -1.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   12.8618    0.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    9.5673   -0.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  4 10  1  0  0  0  0 
  2  1  2  0  0  0  0 
  1  6  1  0  0  0  0 
  1  7  1  0  0  0  0 
  6  5  2  0  0  0  0 
  7  8  2  0  0  0  0 
  5  4  1  0  0  0  0 
  7 55  1  0  0  0  0 
  4  3  2  0  0  0  0 
  2  9  1  0  0  0  0 
  3  2  1  0  0  0  0 
 16 15  1  0  0  0  0 
 34 36  1  0  0  0  0 
 37 38  1  0  0  0  0 
 34 35  2  0  0  0  0 
 38 40  2  0  0  0  0 
 34 37  1  0  0  0  0 
 38 39  1  0  0  0  0 
 22 26  1  1  0  0  0 
 38 41  1  0  0  0  0 
 23 27  1  1  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 30 31  1  0  0  0  0 
 43 46  1  0  0  0  0 
 30 33  1  0  0  0  0 
 46 47  1  0  0  0  0 
 27 30  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 21 19  1  0  0  0  0 
 49 50  1  0  0  0  0 
 24 28  1  6  0  0  0 
 50 51  1  0  0  0  0 
 23 24  1  0  0  0  0 
 51 52  1  0  0  0  0 
 19 14  1  0  0  0  0 
 52 53  1  0  0  0  0 
 15 17  1  0  0  0  0 
 53 54  1  0  0  0  0 
 17 18  2  0  0  0  0 
 54 55  1  0  0  0  0 
 18 19  1  0  0  0  0 
 43 45  1  0  0  0  0 
 21 28  1  6  0  0  0 
 43 44  1  0  0  0  0 
 23 22  1  0  0  0  0 
 46 56  1  1  0  0  0 
 21 22  1  0  0  0  0 
 47 57  2  0  0  0  0 
 24 25  1  0  0  0  0 
 51 58  2  0  0  0  0 
 25 29  1  0  0  0  0 
 29 34  1  0  0  0  0 
 15 14  2  0  0  0  0 
 14 13  1  0  0  0  0 
 13 12  2  0  0  0  0 
 12 11  1  0  0  0  0 
 11 16  2  0  0  0  0 
 16 20  1  0  0  0  0 
 30 32  2  0  0  0  0 
S  SKP  7 
ID	BMMCBZ3Sa008 
NAME	2,4-Dichloro-benzoyl-CoA 
FORMULA	C28H38Cl2N7O17P3S 
EXACTMASS	939.0634 
AVERAGEMASS	940.5309 
SMILES	c(c1Cl)cc(C(SCCNC(CCNC(=O)[C@@H](C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c34)cnc3c(ncn4)N)[C@@H]2O)(O)=O)(O)=O)O)=O)=O)c(Cl)c1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C06671 
M  END