Mol:FL5FECNSS005

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -2.0908   -2.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0348   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5610   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1431   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1991   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6729   -2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6693   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2515   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3075   -1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7813   -2.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6257   -0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8895   -2.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.4258   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.0192   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.0762   -2.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.5399   -3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.9465   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5143   -0.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.6953   -3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.5694   -3.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7783   -0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.0933   -0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.4568   -0.8005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.4995   -1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.4094   -0.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7670   -2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3018   -3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3683   -1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9518   -1.1328    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 
  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 
 18  3  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 22 23  1  0  0  0  0 
 21 23  1  0  0  0  0 
  8 21  1  0  0  0  0 
  1 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  28  29 
M  SBL   2  1  30 
M  SMT   2  OCH3 
M  SVB   2 30   -2.6107   -0.7253 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  28 
M  SMT   1  OCH3 
M  SVB   1 28   -2.2725    0.4113 
S  SKP  8 
ID	FL5FECNSS005 
KNApSAcK_ID	C00004981 
NAME	Eupatolitin 3-O-sulfate 
CAS_RN	74552-02-6 
FORMULA	C17H14O11S 
EXACTMASS	426.02568198 
AVERAGEMASS	426.35246000000006 
SMILES	COc(c3)c(OC)c(O)c(c32)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(O)c1 
M  END