Mol:FLIA3LNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
   -2.3353    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3353   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7790   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7790    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1101   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1101    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4460   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4460   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0408   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6356   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6356   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0408   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664   -1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2888   -1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6925   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2888   -0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6925    1.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1924    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5017   -1.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1532   -2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5009    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0643    2.3435    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 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6 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   -1.5009    1.4439 
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   -0.2684   -1.0311 
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   -2.6925    1.1685 
S  SKP  8 
ID	FLIA3LNS0001 
KNApSAcK_ID	C00009423 
NAME	7,8,2'-Trimethoxy-4',5'-methylenedioxyisoflavone 
CAS_RN	21495-87-4 
FORMULA	C19H16O7 
EXACTMASS	356.089602866 
AVERAGEMASS	356.32614 
SMILES	c(c34)c(c(OC)cc3OCO4)C(C1=O)=COc(c2OC)c1ccc2OC 
M  END