Mol:FL3FFCGS0007

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 46 50  0  0  0  0  0  0  0  0999 V2000 
   -3.1590   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1590   -1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5527   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9464   -1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9464   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5527   -0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3403   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7340   -1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7340   -1.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3403   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3403   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1279   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4899   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1077   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1077   -0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4899    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1279   -0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4899    0.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5527   -2.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6013   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5596   -0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1013    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4579    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7899    0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3974    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1924    0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8609    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8262    2.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8632    1.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7916   -0.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7098    0.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0107    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2887   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0975   -0.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6812   -0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4033   -0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5946   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3469    0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1662    0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6700   -0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4883   -1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8632   -2.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7202   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6983    2.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6393    2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2548    2.9958    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 
 16 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 21  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  1  0  0  0 
 34 35  1  1  0  0  0 
 36 35  1  1  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 32 38  1  0  0  0  0 
 37 39  1  0  0  0  0 
 36 40  1  0  0  0  0 
 33 31  1  0  0  0  0 
 31 15  1  0  0  0  0 
 41 42  2  0  0  0  0 
 41 43  1  0  0  0  0 
 35 41  1  0  0  0  0 
 44 45  2  0  0  0  0 
 44 46  1  0  0  0  0 
 27 44  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  41  42  43 
M  SBL   1  1  47 
M  SMT   1  COOH 
M  SBV   1  47   -0.8071    0.4370 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  3  44  45  46 
M  SBL   2  1  50 
M  SMT   2  COOH 
M  SBV   2  50   -0.1627   -0.8952 
S  SKP  5 
ID	FL3FFCGS0007 
FORMULA	C27H26O19 
EXACTMASS	654.1068286499999 
AVERAGEMASS	654.4839400000001 
SMILES	c(c1O)c(C(=C4)Oc(c3OC(O5)C(O)C(C(C5C(O)=O)O)O)c(C4=O)c(O)cc(O)3)ccc1OC(C(O)2)OC(C(O)=O)C(O)C(O)2 
M  END