Mol:FLIC3LNS0003

<pre>

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

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