Mol:FLIAE8NS0007

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 26  0  0  0  0  0  0  0  0999 V2000 
   -1.6996    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6996    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1433   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5870    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5870    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1433    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0307   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5256    0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5256    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0307    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0817   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0817   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6765   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2713   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2713   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6765    0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3105    1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6881    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3105   -0.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1433   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0307   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9736    0.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6881    0.3877    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  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  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 11  2  0  0  0  0 
  1  2  1  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
  3 20  1  0  0  0  0 
  7 21  2  0  0  0  0 
 16 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   -6.4721    4.8028 
S  SKP  8 
ID	FLIAE8NS0007 
KNApSAcK_ID	C00009857 
NAME	Irisone A;5-Hydroxy-2'-methoxy-6,7-methylenedioxyisoflavone 
CAS_RN	2652-16-6 
FORMULA	C17H12O6 
EXACTMASS	312.063388116 
AVERAGEMASS	312.27358 
SMILES	COc(c4)c(ccc4)C(=C3)C(=O)c(c(O3)1)c(O)c(O2)c(OC2)c1 
M  END