Mol:FL4DACGS0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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   -2.7503   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0359   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0359   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7503    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4646   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3216   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6073   -1.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6073   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3216    0.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3216   -2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1877    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9127   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6378    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6378    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9127    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1877    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0825    0.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.3628    1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.9127    2.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1724   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7599   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5532   -1.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3514   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9831   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9705   -1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5107   -1.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5048   -0.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9516   -0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1028   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0825   -2.3222    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 
 15 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 16 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 25 26  1  1  0  0  0 
 27 26  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 19  1  0  0  0  0 
 32 33  1  0  0  0  0 
 26 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  36 
M  SMT   1 CH2OH 
M  SBV   1  36   -0.7515   -0.0992 
S  SKP  5 
ID	FL4DACGS0006 
FORMULA	C21H22O12 
EXACTMASS	466.111126168 
AVERAGEMASS	466.39218 
SMILES	O(C(C(=O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)cc(c(O)c2)O)C(C(O)1)OC(CO)C(O)C1O 
M  END