Mol:FLIA2LNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -2.2358    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2358    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6795   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1232    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1232    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6795    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5669   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0106    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0106    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5669    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5455   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5455   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1403   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7350   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7350   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1403    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5669   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3882   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7919   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3882   -0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7919   -0.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5931    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0931    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6011   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2526   -2.4263    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 
 14 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 15  1  0  0  0  0 
  2 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  24  25 
M  SBL   2  1  27 
M  SMT   2  OCH3 
M  SVB   2 27    -0.169   -0.8933 
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  SVB   1 25   -2.5931    1.3062 
S  SKP  8 
ID	FLIA2LNS0001 
KNApSAcK_ID	C00009418 
NAME	6-Hydroxy-7,2'-dimethoxy-4',5'-methylenedioxyisoflavone 
CAS_RN	51986-37-9 
FORMULA	C18H14O7 
EXACTMASS	342.073952802 
AVERAGEMASS	342.29956000000004 
SMILES	c(c34)c(c(OC)cc3OCO4)C(C2=O)=COc(c21)cc(OC)c(O)c1 
M  END