Mol:FLIAEANS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -1.5895    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5895    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0890   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5886    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5886    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0890    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0881   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4123    0.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4123    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0881    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0881   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9125   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9125   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3766   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8407   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8407   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3766    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0306    0.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3039   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0890   -0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3039    0.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2892    0.4074    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 
  7 11  2  0  0  0  0 
  8 12  1  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 17  1  0  0  0  0 
 17 12  2  0  0  0  0 
  1 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 
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   -2.3039    0.2367 
S  SKP  8 
ID	FLIAEANS0003 
KNApSAcK_ID	C00002577 
NAME	Tectorigenin;5,7,4'-Trihydroxy-6-methoxyisoflavone 
CAS_RN	548-77-6 
FORMULA	C16H12O6 
EXACTMASS	300.063388116 
AVERAGEMASS	300.26288 
SMILES	COc(c(O)3)c(O)c(c2c3)C(=O)C(=CO2)c(c1)ccc(O)c1 
M  END