Mol:020j FLIA

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -1.8598    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8598   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1454   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4310   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4310    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1454    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2835   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9979   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2835    0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7120   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7120   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4759   -2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2398   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2398   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4759   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2857   -1.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9979    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0031   -2.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5740   -0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5740   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2885   -2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2885   -2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0031   -1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1454   -1.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4759   -3.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3170    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1375    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4730    0.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5501    2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1377    3.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3751    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9626    3.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5542    2.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0 
  2  3  2  0 
  3  4  1  0 
  4  5  2  0 
  5  6  1  0 
  6  1  2  0 
  4  7  1  0 
  7  8  1  0 
  9  5  1  0 
  8 10  1  0 
 10 11  2  0 
 11 12  1  0 
 12 13  2  0 
 13 14  1  0 
 14 15  2  0 
 15 10  1  0 
  7 16  2  0 
  8 17  2  0 
 17  9  1  0 
 13 18  1  0 
  2 19  1  0 
 19 20  1  0 
 20 21  2  0 
 21 22  1  0 
 21 23  1  0 
  3 24  1  0 
 12 25  1  0 
  6 26  1  0 
 26 27  1  0 
 27 28  1  0 
 28  1  1  0 
 27 29  1  0 
 29 30  1  0 
 29 31  1  0 
 29 32  1  0 
 27 33  1  4 
S  SKP  5 
ID	020j FLIA 
FORMULA	C25H26O7 
EXACTMASS	438.167853186 
AVERAGEMASS	438.46974 
SMILES	CC(C)=CCc(c(O)1)c(O4)c(CC([H])(C(C)(C)O)4)c(O3)c(C(=O)C(=C3)c(c2)cc(O)c(O)c2)1 
M  END