Mol:FLIA2GNS0003

Revision as of 09:00, 7 October 2008

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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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   -1.1699    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    1.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5545   -1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9970   -0.2077    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
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 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    2.2825    0.2048
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   -0.2157   -0.7557
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    -2.997    0.2742
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    1.9253   -1.0314
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   -2.6398    1.4439
S  SKP  8
ID	FLIA2GNS0003
KNApSAcK_ID	C00009428
NAME	6,7,2',4',5'-Pentamethoxyisoflavone
CAS_RN	24203-68-7
FORMULA	C20H20O7
EXACTMASS	372.120902994
AVERAGEMASS	372.3686
SMILES	COc(c1)c(C(C2=O)=COc(c3)c2cc(OC)c3OC)cc(OC)c1OC
M  END

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