Mol:BMMCBZ3Sa045

<pre>

Copyright: ARM project http://www.metabolome.jp/
 60 63  0  0  1  0  0  0  0  0999 V2000
    4.9344   -3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -3.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -2.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -3.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817   -2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   -4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -5.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9170   -2.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0510   -1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0510   -0.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9170   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7830   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7830   -1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5262    0.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1194    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1249    0.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6490   -2.0617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4558    1.6596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6637    2.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7976    3.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0545    2.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0764    2.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5772    3.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6931    4.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4612    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4072    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5021    4.7200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.0899    3.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9144    5.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3112    5.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4291    2.1412    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2212    1.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6370    3.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4509    2.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7818    1.6060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5249    0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0387    2.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1127    0.8629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1345    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4654    0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2085   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7222    0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7963   -0.4155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8181   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1490   -0.9507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5017   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8544   -2.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8763   -1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071   -2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290   -2.3485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1053   -1.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5091    0.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145   -0.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 30  1  6  0  0  0
 25 26  1  0  0  0  0
 23 30  1  6  0  0  0
 25 24  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 23 21  1  0  0  0  0
 31 36  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 43 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 43 44  1  0  0  0  0
 40 39  1  0  0  0  0
 44 45  1  0  0  0  0
 45 48  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 58  1  1  0  0  0
 49 59  2  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
 53 54  1  0  0  0  0
 53 60  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 24 28  1  1  0  0  0
 25 29  1  1  0  0  0
 33 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 34  2  0  0  0  0
 29 32  1  0  0  0  0
 57  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 17 18  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 13 18  2  0  0  0  0
 17 16  2  0  0  0  0
 21 20  1  0  0  0  0
 20 19  2  0  0  0  0
 19 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
  8  7  2  0  0  0  0
  1  2  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
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
  7  1  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
S  SKP  7
ID	BMMCBZ3Sa045
NAME	Caffeoyl-CoA
FORMULA	C30H42N7O19P3S
EXACTMASS	929.1469
AVERAGEMASS	929.6775
SMILES	C(C(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)2)O[C@@H](n(c43)cnc(c(N)ncn4)3)[C@@H]2O)(O)=O)(O)=O)=O)=Cc(c1)cc(O)c(c1)O
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C00323
M  END

</pre>