Mol:FLIACDNS0001

<pre>

Copyright: ARM project http://www.metabolome.jp/
 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.4612    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  1  2  1  0  0  0  0
  7 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  22  23
M  SBL   2  1  24
M  SMT   2  OCH3
M  SVB   2 24    2.1039    0.0671
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  20  21
M  SBL   1  1  22
M  SMT   1  OCH3
M  SVB   1 22   -2.8184    1.3062
S  SKP  8
ID	FLIACDNS0001
KNApSAcK_ID	C00009847
NAME	7,3'-Dimethylorobol;5,4'-Dihydroxy-7,3'-dimethoxyisoflavone
CAS_RN	104668-88-4
FORMULA	C17H14O6
EXACTMASS	314.07903818
AVERAGEMASS	314.28945999999996
SMILES	COc(c3)cc(O2)c(c(O)3)C(=O)C(=C2)c(c1)cc(OC)c(O)c1
M  END

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