Mol:FL3FCADS0006

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 42 46  0  0  0  0  0  0  0  0999 V2000 
   -3.3493   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3493   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6488   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9482   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9482   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6488   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2477   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5472   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5472   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2477   -0.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2477   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5059    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4201    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4006    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6671    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9193    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0313    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6936    2.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2230    2.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1545    0.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6488   -2.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2311   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9693   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7075   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7075    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9693    0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2311    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4453    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2942   -1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3772   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8185    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2484    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2674    0.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8514   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9626   -1.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8568   -1.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5923    0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6650   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2458    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5780    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9628   -0.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5923    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
 12 13  1  1  0  0  0 
 13 14  1  1  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 12  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
  6 15  1  0  0  0  0 
  3 21  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 22  9  1  0  0  0  0 
 25 28  1  0  0  0  0 
 29 30  1  1  0  0  0 
 30 31  1  1  0  0  0 
 32 31  1  1  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 29  1  0  0  0  0 
 29 35  1  0  0  0  0 
 30 36  1  0  0  0  0 
 31 37  1  0  0  0  0 
 28 32  1  0  0  0  0 
 34 38  1  0  0  0  0 
 39 40  1  0  0  0  0 
 17 39  1  0  0  0  0 
 41 42  1  0  0  0  0 
  1 41  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  39  40 
M  SBL   1  1  44 
M  SMT   1  CH2OH 
M  SBV   1  44   -0.7855   -0.4136 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  41  42 
M  SBL   2  1  46 
M  SMT   2 ^ OCH3 
M  SBV   2  46    0.6134   -0.3035 
S  SKP  5 
ID	FL3FCADS0006 
FORMULA	C28H32O14 
EXACTMASS	592.179205732 
AVERAGEMASS	592.54528 
SMILES	C(=O)(c34)C=C(Oc3c(C(C(O)5)OC(CO)C(O)C5O)c(cc(O)4)OC)c(c2)ccc(c2)OC(O1)C(O)C(C(O)C1C)O 
M  END