Mol:FLIC3LNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.3301    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3301    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7738   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2175    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2175    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7738    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6612   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1049    0.0450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.1049    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6612    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4512   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4512   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0459   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6407   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6407   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0459    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9494    1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0459    0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5067   -1.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3727   -1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2349    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9494   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4958    1.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0593    2.4813    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  1  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 
 17  1  1  0  0  0  0 
 16 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 15 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   -1.4958    1.5816 
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    2.2349     0.067 
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    1.8777   -1.1691 
S  SKP  8 
ID	FLIC3LNS0003 
KNApSAcK_ID	C00010030 
NAME	Isoduartin;(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan 
CAS_RN	101153-40-6 
FORMULA	C18H20O6 
EXACTMASS	332.125988372 
AVERAGEMASS	332.3478 
SMILES	c(c1O)(OC)c(OC)ccc1C(C3)Cc(c2O3)ccc(c2OC)O 
M  END