Mol:FLIA3CNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.1831    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1831    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0421    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0421    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142    1.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7392    1.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7756   -1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4901   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7878   -0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7878   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3488    1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9123    2.6356    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 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25   -1.3488    1.7359 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23    2.0247   -1.0148 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21    0.7756   -1.3234 
S  SKP  8 
ID	FLIA3CNS0003 
KNApSAcK_ID	C00009416 
NAME	7-Hydroxy-8,3',4'-trimethoxyisoflavone 
CAS_RN	61243-31-0 
FORMULA	C18H16O6 
EXACTMASS	328.094688244 
AVERAGEMASS	328.31604 
SMILES	c(c12)(OC)c(O)ccc(C(C(c(c3)cc(OC)c(OC)c3)=CO2)=O)1 
M  END