Mol:FL4DAAGS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -3.4822   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7678   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0535   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0535    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7678    0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4822    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3391   -1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6248   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6248    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3391    0.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3391   -1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1702    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8953    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6203    0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6203    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8953    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1702    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2134    0.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2115   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4042   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9917   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7849   -0.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5831   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9957   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2024   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6394   -0.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6748   -0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6130   -0.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3454    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7678   -1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2336   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2134   -1.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  3  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  4  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  6  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  6 18  1  0  0  0  0 
  8 19  1  1  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 21 19  1  0  0  0  0 
 15 29  1  0  0  0  0 
  2 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 23 31  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  35 
M  SMT   1 CH2OH 
M  SBV   1  35   -0.6505   -0.0766 
S  SKP  5 
ID	FL4DAAGS0003 
FORMULA	C21H22O11 
EXACTMASS	450.116211546 
AVERAGEMASS	450.39278 
SMILES	O(C(C(=O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O 
M  END