Mol:FLIAECNS0010

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -1.9253    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9253    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3690   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8127    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8127    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3690    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2564   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2999    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2999    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2564    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8560   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8560   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4508   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0456   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0456   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4508    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2564   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6398   -1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6398    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3690   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6131    0.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9809   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2825    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7824    2.1723    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 
 14 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.2825    1.3062 
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   -2.6398    0.1365 
S  SKP  8 
ID	FLIAECNS0010 
KNApSAcK_ID	C00009859 
NAME	6-Methoxyorobol 7-methyl ether;5,3',4'-Trihydroxy-6,7-dimethoxyisoflavone 
CAS_RN	111514-77-3 
FORMULA	C17H14O7 
EXACTMASS	330.073952802 
AVERAGEMASS	330.28886 
SMILES	COc(c1)c(OC)c(O)c(C(=O)2)c(OC=C(c(c3)cc(O)c(O)c3)2)1 
M  END