Mol:FL3FEANS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -1.9630    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9630   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8504   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8504    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2941   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2622   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2622    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2941    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2941   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8183    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3853    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9523    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9523    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3853    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8183    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5191   -0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5191    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3202    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8202    1.6360    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 
  2 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23   -2.3202      0.77 
S  SKP  8 
ID	FL3FEANS0003 
KNApSAcK_ID	C00003835 
NAME	Sorbifolin 
CAS_RN	23130-22-5 
FORMULA	C16H12O6 
EXACTMASS	300.063388116 
AVERAGEMASS	300.26288 
SMILES	COc(c1)c(O)c(O)c(C(=O)3)c1OC(=C3)c(c2)ccc(O)c2 
M  END