Mol:FL5FAAGLS001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 36 39  0  0  0  0  0  0  0  0999 V2000 
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   -0.6730   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.9684   -0.4353    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.5266   -0.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
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    1.6149   -0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7638   -0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5266   -0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3517    0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0700    1.1780    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 
  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 
  4  3  1  0  0  0  0 
  1 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 20  3  1  0  0  0  0 
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 23 24  2  0  0  0  0 
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  8 21  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 29  1  1  0  0  0 
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 32 27  1  0  0  0  0 
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 30 34  1  0  0  0  0 
 27 21  1  0  0  0  0 
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 31 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  35  36 
M  SBL   1  1  38 
M  SMT   1  CH2OH 
M  SVB   1 38    2.4547   -0.0447 
S  SKP  8 
ID	FL5FAAGLS001 
KNApSAcK_ID	C00006063 
NAME	Kaempferol 3-(3''-sulfatoglucoside) 
CAS_RN	85290-33-1 
FORMULA	C21H20O14S 
EXACTMASS	528.057376038 
AVERAGEMASS	528.4411 
SMILES	OCC([C@@H](O)1)O[C@H](OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)[C@H](O)[C@@H]1OS(O)(=O)=O 
M  END