Mol:FLIACDNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -2.4612    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4612    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9049   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3486    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3486    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9049    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7923   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2359    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2359    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7923    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3201   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3201   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9149   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5097   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5097   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9149    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7923   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1039   -1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9049   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8184    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3183    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1039    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8184   -0.3454    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 
  7 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24    2.1039    0.0671 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22   -2.8184    1.3062 
S  SKP  8 
ID	FLIACDNS0001 
KNApSAcK_ID	C00009847 
NAME	7,3'-Dimethylorobol;5,4'-Dihydroxy-7,3'-dimethoxyisoflavone 
CAS_RN	104668-88-4 
FORMULA	C17H14O6 
EXACTMASS	314.07903818 
AVERAGEMASS	314.28945999999996 
SMILES	COc(c3)cc(O2)c(c(O)3)C(=O)C(=C2)c(c1)cc(OC)c(O)c1 
M  END