Mol:FLIA1CNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -2.1253    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1253   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6249   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1244   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1244    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6249    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6240   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1235   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1235    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6240    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6240   -0.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3766   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3766   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8407   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3049   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3049   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8407   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7681   -1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4825    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9825    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7681   -0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4825   -0.4858    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 
  8 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 12  2  0  0  0  0 
 15 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23    1.7681   -0.0733 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21   -2.4825    1.1446 
S  SKP  8 
ID	FLIA1CNS0002 
KNApSAcK_ID	C00002571 
NAME	Sayanedine 
CAS_RN	30564-92-2 
FORMULA	C17H14O5 
EXACTMASS	298.084123558 
AVERAGEMASS	298.29006 
SMILES	COc(c3)cc(O2)c(c3)C(=O)C(=C2)c(c1)cc(OC)c(O)c1 
M  END