Mol:FLIAFANS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -2.0045    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0045   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8919   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8919    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3356   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2207   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2207    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3356    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7768   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7768   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9664   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9664   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3356   -1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482   -1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5606   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5606    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1701    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7335    2.3435    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 
 14 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
  6 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  SVB   1 23   -1.1701    1.4439 
S  SKP  8 
ID	FLIAFANS0001 
KNApSAcK_ID	C00009460 
NAME	Isotectorigenin;Pseudotectorigenin;5,7,4'-Trihydroxy-8-methoxyisoflavone 
CAS_RN	13111-57-4 
FORMULA	C16H12O6 
EXACTMASS	300.063388116 
AVERAGEMASS	300.26288 
SMILES	COc(c(O)3)c(O2)c(c(O)c3)C(=O)C(=C2)c(c1)ccc(O)c1 
M  END