Mol:FLIA1CNS0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 25  0  0  0  0  0  0  0  0999 V2000 
   -2.0620    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0620    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5057    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9494    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9494    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5057    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3931    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1632    0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1632    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3931    1.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7193    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7193   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3141   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9089   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9089    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3141    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3931   -0.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4569   -1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1399   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4193   -1.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4193    1.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9193    2.5440    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 
  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 
  7 17  2  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  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  24 
M  SMT   1  OCH3 
M  SVB   1 24   -2.4193     1.678 
S  SKP  8 
ID	FLIA1CNS0006 
KNApSAcK_ID	C00009397 
NAME	Pseudobaptigenin methyl ether;7-Methoxy-3',4'-methylenedioxyisoflavone 
CAS_RN	4253-04-7 
FORMULA	C17H12O5 
EXACTMASS	296.068473494 
AVERAGEMASS	296.27418 
SMILES	COc(c4)cc(O3)c(c4)C(=O)C(=C3)c(c1)cc(O2)c(OC2)c1 
M  END