Mol:FL5FFAGS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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   -0.5309   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0254   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5817   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5817    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0254    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1380   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6943   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6943    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.1380   -1.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2504    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8174    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3844    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3844    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8174    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -3.9367    0.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3926   -0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0916   -0.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0891    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0648    1.1742    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 15  1  0  0  0  0 
  6 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
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 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 26 18  1  0  0  0  0 
 28 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  SVB   1 35   -3.0891    0.9552 
S  SKP  8 
ID	FL5FFAGS0002 
KNApSAcK_ID	C00005337 
NAME	Herbacetin 7-glucoside 
CAS_RN	35815-07-7 
FORMULA	C21H20O12 
EXACTMASS	464.095476104 
AVERAGEMASS	464.37629999999996 
SMILES	[C@@H]([C@@H]1Oc(c4O)cc(c(c34)C(C(O)=C(O3)c(c2)ccc(O)c2)=O)O)(O)[C@@H](O)[C@@H](O)C(O1)CO 
M  END