Mol:FLIBALNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -1.7681    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7681   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2676   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7672   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7672    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2676    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2667   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2337   -0.0520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.2337    0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2667    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8401   -1.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7339   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7339   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1980   -1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6621   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6621   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1980   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1253   -1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2676   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1321   -1.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9981   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1253    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6253    2.0106    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  1  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 
 15 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 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
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   -2.1253    1.1446 
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    0.4788   -0.9456 
S  SKP  8 
ID	FLIBALNS0001 
KNApSAcK_ID	C00002513 
NAME	Cajanol 
CAS_RN	61020-70-0 
FORMULA	C17H16O6 
EXACTMASS	316.094688244 
AVERAGEMASS	316.30534 
SMILES	COc(c3)cc(O2)c(c(O)3)C(=O)C(C2)c(c1)c(OC)cc(O)c1 
M  END