Mol:FLIA2CNS0005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -1.2696    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8258    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8258   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2695   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7133   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7133    0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2695   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7132   -1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1570   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1570   -0.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7132   -2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3080   -2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3080   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7132   -3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1184   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1185   -2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8256   -1.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2695    1.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2132   -4.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2868   -5.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6653   -2.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6652   -3.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1039    0.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1039    0.1648    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 
  8 11  1  0  0  0  0 
 11 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 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25   -2.8184    0.5773 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23    0.8548   -1.0369 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21    2.1039   -0.7282 
S  SKP  8 
ID	FLIA2CNS0005 
KNApSAcK_ID	C00009415 
NAME	Cladrastin 
CAS_RN	24126-90-7 
FORMULA	C18H16O6 
EXACTMASS	328.094688244 
AVERAGEMASS	328.31604 
SMILES	c(C(C3=O)=COc(c32)cc(O)c(OC)c2)(c1)cc(OC)c(OC)c1 
M  END