Mol:FL5FEAGS0015

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
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   -1.0412   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4849   -0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0714   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0714    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4849    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6277   -0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1840   -0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1840    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6277    0.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6277   -1.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7401    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3071    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8740    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8740    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3071    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7401    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5973    0.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6174   -0.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4849   -1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7195    0.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
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   -4.2408    0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6967   -0.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3957   -0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4583    1.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1728    1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7274   -0.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0760   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3932    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3689    1.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 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 
  1 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
  3 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 
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 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
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 32 33  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  34  35 
M  SBL   3  1  37 
M  SMT   3  CH2OH 
M  SVB   3 37   -3.3932    0.9827 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  35 
M  SMT   2  OCH3 
M  SVB   2 35   -1.7557   -0.4375 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1  OCH3 
M  SVB   1 33    3.4583    1.4923 
S  SKP  8 
ID	FL5FEAGS0015 
KNApSAcK_ID	C00005331 
NAME	Betuletol 7-glucoside 
CAS_RN	158080-75-2 
FORMULA	C23H24O12 
EXACTMASS	492.126776232 
AVERAGEMASS	492.42946 
SMILES	O(C)c(c4)ccc(c4)C(=C3O)Oc(c(C3=O)2)cc(c(c2O)OC)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O 
M  END