Mol:FL5FADGS0005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
   -3.1631    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1632   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4620   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7611   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7610    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4620    0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0599   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3589   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3589    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0599    0.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0599   -1.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3419    0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0564    0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7711    0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7710    1.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0564    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3419    1.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8639    0.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4122   -1.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6088   -1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8743   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5881   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0292   -2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7638   -2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0500   -1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9440   -0.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8509   -1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0974   -2.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4952    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4620   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0564    2.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6127    3.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9166   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8639   -2.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7721   -3.8317    0.0000 O   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 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  1 18  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 21 19  1  0  0  0  0 
 19  8  1  0  0  0  0 
 23 22  1  1  0  0  0 
 15 29  1  0  0  0  0 
  3 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 16 31  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 35  1  0  0  0  0 
 23 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  35 
M  SMT   1  OCH3 
M  SBV   1  35    0.0000   -0.7929 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  3  33  34  35 
M  SBL   2  1  38 
M  SMT   2  COOH 
M  SBV   2  38   -0.8873    0.5438 
S  SKP  5 
ID	FL5FADGS0005 
FORMULA	C22H20O13 
EXACTMASS	492.090390726 
AVERAGEMASS	492.3864 
SMILES	c(C(=O)2)(c1O)c(OC(c(c4)cc(OC)c(O)c4)=C2OC(C(O)3)OC(C(O)C3O)C(O)=O)cc(c1)O 
M  END