Mol:FLIC1LNS0008

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 21 23  0  0  0  0  0  0  0  0999 V2000 
   -1.9677   -3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3473   -3.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8931   -3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0594   -2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6798   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1340   -2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6051   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7714   -1.4933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.3918   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8460   -1.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3173   -1.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3461   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8317   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6540   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0094    0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4951   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1391    0.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0940   -1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6774   -1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6579   -3.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6238   -3.9203    0.0000 C   0  0  0  0  0  0  0  0  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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  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 11  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22   -2.4612    1.3062 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -0.0371   -0.8933 
S  SKP  8 
ID	FLIC1LNS0008 
KNApSAcK_ID	C00009712 
NAME	Arvensan;4'-Hydroxy-7,2'-dimethoxyisoflavan 
CAS_RN	63631-41-4 
FORMULA	C17H18O4 
EXACTMASS	286.120509064 
AVERAGEMASS	286.32241999999997 
SMILES	COc(c3)cc(O2)c(c3)CC(C2)c(c1)c(OC)cc(O)c1 
M  END