Mol:FLIAAENI0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -1.6431    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6431    0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0868    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5305    0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5305    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0868    1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0258    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5821    0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5821    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0258    1.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1382    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1382   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7330   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3278   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3278    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7330    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0258   -0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1992    1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1993    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1993   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7398   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7398   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2792   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0868   -0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9220    0.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1938   -0.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0599   -1.4667    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 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
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 21 23  1  0  0  0  0 
  3 24  1  0  0  0  0 
 15 25  1  0  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  28 
M  SMT   1  OCH3 
M  SVB   1 28    2.5648   -0.6729 
S  SKP  8 
ID	FLIAAENI0002 
KNApSAcK_ID	C00009891 
NAME	Gancaonin B;5,7,3'-Trihydroxy-4'-methoxy-6-prenylisoflavone 
CAS_RN	124596-86-7 
FORMULA	C21H20O6 
EXACTMASS	368.125988372 
AVERAGEMASS	368.37989999999996 
SMILES	C(c(c(O)1)c(O)cc(O2)c1C(C(c(c3)cc(O)c(OC)c3)=C2)=O)C=C(C)C 
M  END