Mol:FLIAALNS0005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  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 
   -1.9049   -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 
    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 
    0.3757   -1.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3758   -2.5034    0.0000 C   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 
  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 
  3 18  1  0  0  0  0 
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 15 20  1  0  0  0  0 
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 12 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  24  25 
M  SBL   3  1  26 
M  SMT   3  OCH3 
M  SVB   3 26   -2.8184    1.3062 
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   -0.3943   -0.8933 
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    2.1039    0.0671 
S  SKP  8 
ID	FLIAALNS0005 
KNApSAcK_ID	C00009479 
NAME	Derrugenin;5,4'-Dihydroxy-7,2',5'-trimethoxyisoflavone 
CAS_RN	73428-16-7 
FORMULA	C18H16O7 
EXACTMASS	344.089602866 
AVERAGEMASS	344.31543999999997 
SMILES	c(c13)(O)cc(OC)cc1OC=C(C3=O)c(c(OC)2)cc(OC)c(O)c2 
M  END