Mol:FL1CADNI0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 33  0  0  0  0  0  0  0  0999 V2000 
    1.4912    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4912    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0475    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6038    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6038    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0475    1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3580    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9143    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1981    0.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7590    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1981   -0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7590    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3117    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8643    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8643    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3117    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3117   -0.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2065    1.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1599    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4584    1.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4169    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4169   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9670   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9670   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5171   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0475   -0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6036   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6036   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1597   -1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0475   -1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6038    0.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6038    0.6286    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 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2  8  1  0  0  0  0 
 10 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 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
  5 19  1  0  0  0  0 
 20 14  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
  3 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
  4 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32    2.8027    0.4223 
S  SKP  8 
ID	FL1CADNI0001 
KNApSAcK_ID	C00007115 
NAME	Antiarone D 
CAS_RN	130756-17-1 
FORMULA	C26H30O6 
EXACTMASS	438.204238692 
AVERAGEMASS	438.51279999999997 
SMILES	c(c1C(=O)C=Cc(c2)c(CC=C(C)C)c(OC)c(c2)O)(O)c(CC=C(C)C)c(cc(O)1)O 
M  END