Mol:FLIAALNP0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -2.0107    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0107   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4544   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8981   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8981    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4544    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3418   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2145   -0.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2145    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3418    0.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7706   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7706   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3654   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9602   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9602   -0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3654   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3418   -1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4544   -1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5670    0.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4544    1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0107    1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5670    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7609    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2688    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8262   -1.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6923   -2.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8263   -2.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8265   -2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5544   -0.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2688   -0.7420    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 
 19  1  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 19  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  29  30 
M  SBL   3  1  32 
M  SMT   3  OCH3 
M  SVB   3 32    2.5544   -0.3295 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  27  28 
M  SBL   2  1  30 
M  SMT   2  OCH3 
M  SVB   2 30    0.0561     -1.29 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  28 
M  SMT   1  OCH3 
M  SVB   1 28    2.1971   -1.5657 
S  SKP  8 
ID	FLIAALNP0006 
KNApSAcK_ID	C00009517 
NAME	Toxicarolisoflavone 
CAS_RN	19017-96-0 
FORMULA	C23H22O7 
EXACTMASS	410.136553058 
AVERAGEMASS	410.41658000000007 
SMILES	O(C)c(c4)c(cc(c4OC)OC)C(=C3)C(=O)c(c(O3)1)c(O)cc(O2)c(C=CC2(C)C)1 
M  END