Mol:FL4DACGS0007

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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   -2.7190   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0048   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0048   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7190    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4333   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2905   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5762   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5762   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2905    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2905   -2.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2187    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9436   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6686    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6686    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9436    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2187    1.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0512    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.3936    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.9436    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1826   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7701   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5634   -1.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3615   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9932   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9807   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5210   -1.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5562   -0.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5973   -1.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0716   -1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0512   -2.2901    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   -0.7101   -0.1631 
S  SKP  5 
ID	FL4DACGS0007 
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