Mol:FL4DAAGS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -3.4330   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7187   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0044   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0044    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7187    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4330    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2901   -1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5759   -0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5759    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2901    0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2901   -1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2190    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9440    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6690    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6690    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9440    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2190    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1641    0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2603   -1.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3085   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8960   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6891   -0.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4872   -1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8998   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1065   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7101   -0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4552   -0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8407    0.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3939    1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7187   -1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1843   -1.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1641   -1.6991    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   -0.6972   -0.0917 
S  SKP  5 
ID	FL4DAAGS0002 
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