Mol:FL5FEAGL0009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 38  0  0  0  0  0  0  0  0999 V2000 
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    0.9691   -4.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1888   -4.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7759   -3.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1432   -3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0765   -4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9956   -3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5827   -2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0500   -2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2697   -3.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4887   -2.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.6596   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.5283   -1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.0120   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4627   -0.4941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.0751   -1.1655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.8205   -0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5705   -1.1655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.9582   -0.4941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.2127   -0.7071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.7356   -0.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4815   -0.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4445   -0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7251   -0.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8210   -4.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2470   -5.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8244   -5.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2706   -5.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4107   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5445   -2.5013    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 
 19 20  1  0  0  0  0 
 20 21  1  1  0  0  0 
 23 22  1  1  0  0  0 
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 19 25  1  0  0  0  0 
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 22 21  1  1  0  0  0 
 15 28  1  0  0  0  0 
  3 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32  2  1  0  0  0  0 
 22 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  33  34 
M  SBL   1  1  37 
M  SMT   1  CH2OH 
M  SVB   1 37    3.4107   -1.5103 
S  SKP  8 
ID	FL5FEAGL0009 
KNApSAcK_ID	C00005798 
NAME	Gomphrenol 3-glucoside 
CAS_RN	121068-97-1 
FORMULA	C22H20O12 
EXACTMASS	476.095476104 
AVERAGEMASS	476.387 
SMILES	c(c1)(ccc(C(O5)=C(C(=O)c(c45)c(O)c(c3c4)OCO3)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1)O 
M  END