Mol:FLIA4ANS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -1.9253    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9253   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3690   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8127   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8127    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3690    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2564   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2999   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2999    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2564    0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8560   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8560   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4508   -1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0456   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0456   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4508   -0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2564   -1.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4814    0.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3690    1.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6398   -1.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6398   -0.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9253   -0.4483    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 
  1 18  1  0  0  0  0 
  6 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1 ^OCH3 
M  SBV   1 23   -5.3581    4.3397 
S  SKP  8 
ID	FLIA4ANS0002 
KNApSAcK_ID	C00009868 
NAME	7,8,4'-Trihydroxy-6-methoxyisoflavone 
CAS_RN	113762-90-6 
FORMULA	C16H12O6 
EXACTMASS	300.063388116 
AVERAGEMASS	300.26288 
SMILES	COc(c1)c(O)c(O)c(O3)c1C(=O)C(=C3)c(c2)ccc(O)c2 
M  END