Mol:FL5FDDNS0002

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FL5FDDNS0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
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    1.3853   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9523    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9523    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3853    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.5191    0.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.1282   -1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9942   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687    1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1101    2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8431   -1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1286   -1.7079    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 
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  9 10  1  0  0  0  0 
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  7 11  2  0  0  0  0 
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  1 18  1  0  0  0  0 
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  3 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  24  25 
M  SBL   3  1  26 
M  SMT   3  OCH3 
M  SVB   3 26   -1.8431   -1.2954 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24    1.6687    1.7079 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22    0.4611   -1.0199 
S  SKP  8 
ID	FL5FDDNS0002 
KNApSAcK_ID	C00004645 
NAME	Quercetin 3,5,3'-trimethyl ether 
CAS_RN	13459-09-1 
FORMULA	C18H16O7 
EXACTMASS	344.089602866 
AVERAGEMASS	344.31543999999997 
SMILES	O(c12)C(c(c3)cc(OC)c(O)c3)=C(C(c(c(OC)cc(O)c2)1)=O)OC 
M  END
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