Mol:FL5FDCNS0001

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FL5FDCNS0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -1.9630   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9630   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8504   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8504   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2941   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2622   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2622   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2941    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2941   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8183    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3853   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9523    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9523    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3853    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8183    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5191    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3853    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5191    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1282   -1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9943   -1.8182    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  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 
  3 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
  8 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24    0.4611   -1.0246 
S  SKP  8 
ID	FL5FDCNS0001 
KNApSAcK_ID	C00004632 
NAME	Quercetin 3-methyl ether 
CAS_RN	1486-70-0 
FORMULA	C16H12O7 
EXACTMASS	316.058302738 
AVERAGEMASS	316.26228000000003 
SMILES	COC(C(=O)2)=C(Oc(c3)c(c(O)cc(O)3)2)c(c1)cc(O)c(O)c1 
M  END
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