Mol:FLIAALNS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -2.1831    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1831    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.0421    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0421    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.7392    1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6538   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5199   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6539   -1.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6541   -2.2171    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 
  1 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 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   -0.1163   -0.6069 
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    2.0247   -0.8826 
S  SKP  8 
ID	FLIAALNS0004 
KNApSAcK_ID	C00009462 
NAME	2'-Methoxybiochanin A;5,7-Dihydroxy-2',4'-dimethoxyisoflavone 
CAS_RN	61243-75-2 
FORMULA	C17H14O6 
EXACTMASS	314.07903818 
AVERAGEMASS	314.28945999999996 
SMILES	COc(c3)cc(OC)c(c3)C(=C1)C(=O)c(c(O)2)c(cc(O)c2)O1 
M  END