Mol:FLIA2GNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
   -2.1566    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1566    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6003    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0440    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0440    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6003    1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4877    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0686    0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0686    0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4877    1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6247    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6247   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2194   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8142   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8142    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2194    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4877   -0.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4674   -0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8711   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4674    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5139    1.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0140    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8021   -1.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5166   -1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8444    0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2122    0.0210    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 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 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   -2.8711    0.4285 
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    0.8021   -1.1857 
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   -2.5139    1.5982 
S  SKP  8 
ID	FLIA2GNS0001 
KNApSAcK_ID	C00009422 
NAME	6,7,3'-Trimethoxy-4',5'-methylenedioxyisoflavone 
CAS_RN	24203-70-1 
FORMULA	C19H16O7 
EXACTMASS	356.089602866 
AVERAGEMASS	356.32614 
SMILES	c(c(OC)4)(OC)cc(c3c4)OC=C(C3=O)c(c2)cc(c(c(OC)2)1)OCO1 
M  END