Mol:FL1AAGGS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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    0.0911    0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.9473   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.6613   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0137   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6613    0.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4665    0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4555   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3393   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6396   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2402   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5404   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2402    0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6396    0.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1399   -0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    3.5399    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.4142   -0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4281   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5399   -1.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4455    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6486    0.9959    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 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  2  1  0  0  0  0 
  4 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 12  1  0  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 
 15 18  1  0  0  0  0 
  7 19  2  0  0  0  0 
 16 20  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 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 10  1  0  0  0  0 
  6 30  1  0  0  0  0 
 14 31  1  0  0  0  0 
 26 32  1  0  0  0  0 
 32 33  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  35 
M  SMT   1 ^CH2OH 
M  SBV   1 35   -6.8826    6.1459 
S  SKP  8 
ID	FL1AAGGS0002 
KNApSAcK_ID	C00008060 
NAME	Bracteatin 6-glucoside 
CAS_RN	7056-91-9 
FORMULA	C21H20O12 
EXACTMASS	464.095476104 
AVERAGEMASS	464.37629999999996 
SMILES	c(c3)(O)c(c1=O)c(cc3OC(O4)C(O)C(O)C(O)C4CO)oc1=Cc(c2)cc(O)c(O)c2O 
M  END