Mol:FL5FACGS0052

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 
   -3.5054    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5054    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8981   -0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2908    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2908    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8981    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6835   -0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0762    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0762    0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6835    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6835   -0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4518    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1672    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7862    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7862    1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1672    2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4518    1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8981   -0.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4163    2.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0457    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2269   -0.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1672    2.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5704    0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1387   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9568   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7462   -0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1725    0.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4568   -0.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1444   -0.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7315   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3332   -0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5370   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1620   -1.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0887   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4864   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1216   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4423   -2.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0838   -2.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4047   -1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0838   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4423   -1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0457   -1.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4044   -2.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9091    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4389    1.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4389   -0.6603    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 
  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 
  3 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
 20  1  1  0  0  0  0 
 21  8  1  0  0  0  0 
  4  3  1  0  0  0  0 
 16 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 30  1  0  0  0  0 
 21 23  1  0  0  0  0 
 26 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 41 36  1  0  0  0  0 
 39 42  1  0  0  0  0 
 38 43  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  44  45  46 
M  SBL   1  1  50 
M  SMT   1 COOH 
M  SBV   1  50   -0.7366   -0.0192 
S  SKP  5 
ID	FL5FACGS0052 
FORMULA	C30H24O16 
EXACTMASS	640.1064347199999 
AVERAGEMASS	640.50196 
SMILES	C(OC(C(O)2)C(OC(=C4c(c5)cc(c(c5)O)O)C(c(c3O)c(O4)cc(c3)O)=O)OC(C2O)C(O)=O)(=O)C=Cc(c1)ccc(O)c(O)1 
M  END