Mol:FL5FEANSS003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
   -1.7722    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7722   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2159   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6596   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6596    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2159    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1033   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4530   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4530    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1033    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1033   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0091    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5761    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1431    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1431    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5761    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0091    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2159   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7099    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2291   -0.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0091   -0.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5897   -0.7709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5897   -0.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5897   -1.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4866   -0.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7722   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9954    0.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7099    0.8827    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 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 21 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
  8 21  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  27 
M  SMT   1 ^OCH3 
M  SBV   1 27   -6.6281    4.8627 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  27  28 
M  SBL   2  1  29 
M  SMT   2 ^OCH3 
M  SBV   2 29   -6.1369    5.0902 
S  SKP  8 
ID	FL5FEANSS003 
KNApSAcK_ID	C00004954 
NAME	Eupalitin 3-O-sulfate 
CAS_RN	111316-16-6 
FORMULA	C17H14O10S 
EXACTMASS	410.030767358 
AVERAGEMASS	410.35306 
SMILES	COc(c3)c(OC)c(O)c(c32)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(O)c1 
M  END