Mol:FL5FFAGS0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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    0.1740   -1.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7303   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.2864   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.4203   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4203    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8534    0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.8106    2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0138    1.8245    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 
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 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 
 22 23  1  1  0  0  0 
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 25 24  1  1  0  0  0 
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 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
  6 31  1  0  0  0  0 
 31 25  1  0  0  0  0 
 27 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   -6.6096    3.5232 
S  SKP  8 
ID	FL5FFAGS0006 
KNApSAcK_ID	C00005341 
NAME	Herbacetin 8-glucoside 
CAS_RN	11021-22-0 
FORMULA	C21H20O12 
EXACTMASS	464.095476104 
AVERAGEMASS	464.37629999999996 
SMILES	c(O)(c4)c(c(c(c4O)3)OC(=C(C3=O)O)c(c2)ccc(O)c2)OC(C(O)1)OC(CO)C(O)C1O 
M  END