Mol:FL6DA9NP0001

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FL6DA9NP0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
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   -1.3610   -0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.8642    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3079    0.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4203    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9873    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5543    0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5543    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9873    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4203    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3079   -1.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3281   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.9173    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9173    0.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4082    1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5543    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2128   -1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4984   -1.4773    0.0000 C   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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  6  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  1  1  0  0  0 
  8 18  1  1  0  0  0 
  6 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
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 22  1  1  0  0  0  0 
 21 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
  3 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  28 
M  SMT   1 OCH3 
M  SBV   1 28   -8.4475    3.6938 
S  SKP  8 
ID	FL6DA9NP0001 
KNApSAcK_ID	C00009025 
NAME	Quercetol A 
CAS_RN	119061-05-1 
FORMULA	C21H22O5 
EXACTMASS	354.146723814 
AVERAGEMASS	354.39638 
SMILES	COc(c24)cc(O1)c(c(OC(C(C4O)O)c(c3)cccc3)2)C=CC(C)(C)1 
M  END
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