Mol:FLIAAKNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -2.3617    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3617    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8054    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2491    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2491    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8054    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6928    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1365    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1365    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6928    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4196    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4196   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0144   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6092   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6092    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0144    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6928   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9178    1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8054   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5970   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3115   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2034    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9178    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4752   -1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3413   -1.5220    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 
  3 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 14 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    1.8461   -0.7282 
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    2.2034    0.5079 
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     0.597   -1.0369 
S  SKP  8 
ID	FLIAAKNS0001 
KNApSAcK_ID	C00009849 
NAME	Panchovillin;5,7-Dihydroxy-3',4',5'-trimethoxyisoflavone 
CAS_RN	89505-45-3 
FORMULA	C18H16O7 
EXACTMASS	344.089602866 
AVERAGEMASS	344.31543999999997 
SMILES	c(c12)(O)cc(O)cc1OC=C(c(c3)cc(c(c(OC)3)OC)OC)C2=O 
M  END