Mol:FLIAEANS0005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 26  0  0  0  0  0  0  0  0999 V2000 
   -1.7883    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7883    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2320   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6757    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6757    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2320    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1194   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4369    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4369    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1194    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9930   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9930   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5878   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1826   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1826   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5878    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1194   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3992    1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7768    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3992   -0.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7768   -1.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6684   -0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9539   -0.7004    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 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
 14 21  1  0  0  0  0 
  3 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  25 
M  SMT   1 OCH3 
M  SBV   1 25   -6.1393    3.0888 
S  SKP  8 
ID	FLIAEANS0005 
KNApSAcK_ID	C00009461 
NAME	Irisolone;4'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone 
CAS_RN	3301-68-6 
FORMULA	C17H12O6 
EXACTMASS	312.063388116 
AVERAGEMASS	312.27358 
SMILES	COc(c21)c(C(=O)3)c(OC=C(c(c4)ccc(O)c4)3)cc(OCO2)1 
M  END