Mol:FLIAALNS0007

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Copyright: ARM project http://www.metabolome.jp/
 27 29  0  0  0  0  0  0  0  0999 V2000
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   -0.2359    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9149    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2418   -1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7 17  2  0  0  0  0
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  1 24  1  0  0  0  0
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 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  26  27
M  SBL   5  1  28
M  SMT   5  OCH3
M  SVB   5 28   -0.3943   -0.7557
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  24  25
M  SBL   4  1  26
M  SMT   4  OCH3
M  SVB   4 26   -2.8184    1.4439
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  22  23
M  SBL   3  1  24
M  SMT   3  OCH3
M  SVB   3 24   -2.3413    -0.299
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  20  21
M  SBL   2  1  22
M  SMT   2  OCH3
M  SVB   2 22    2.1039    0.2048
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  18  19
M  SBL   1  1  20
M  SMT   1  OCH3
M  SVB   1 20    1.7467   -1.0314
S  SKP  8
ID	FLIAALNS0007
KNApSAcK_ID	C00009486
NAME	Robustigenin methyl ether;5,7,2',4',5'-Pentamethoxyisoflavone
CAS_RN	72545-41-6
FORMULA	C20H20O7
EXACTMASS	372.120902994
AVERAGEMASS	372.3686
SMILES	COc(c3)c(cc(OC)c3OC)C(=C2)C(=O)c(c1OC)c(O2)cc(c1)OC
M  END

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