Mol:FLIA4CNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
   -1.9669    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9669    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4106   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8543    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8543    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4106    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2980   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2583    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2583    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2980    1.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8144   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8144   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4092   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0040   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0040   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4092    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2980   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5778    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9554    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5778    0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1326    1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6961    2.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9918   -1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7063   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0040   -0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0040   -0.8085    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 
  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28    2.2409   -1.0148 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26    0.9918   -1.3234 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -1.1326    1.7359 
S  SKP  8 
ID	FLIA4CNS0002 
KNApSAcK_ID	C00009425 
NAME	8,3',4'-Trimethoxy-6,7-methylenedioxyisoflavone 
CAS_RN	61243-77-4 
FORMULA	C19H16O7 
EXACTMASS	356.089602866 
AVERAGEMASS	356.32614 
SMILES	c(c34)c(C1=O)c(c(c3OCO4)OC)OC=C(c(c2)cc(OC)c(OC)c2)1 
M  END