Mol:FL5FALNS0018

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FL5FALNS0018.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
   -2.3202    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3202   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8763    0.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1057    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1618    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1618   -0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7275   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5962   -0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7710   -0.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6370   -1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1618    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8763    1.0418    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 
  3 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
  8 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 15 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  27  28 
M  SBL   2  1  29 
M  SMT   2  OCH3 
M  SVB   2 29    2.1618    1.4543 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27    0.1038   -0.6973 
S  SKP  8 
ID	FL5FALNS0018 
KNApSAcK_ID	C00004943 
NAME	5,7,2',5'-Tetrahydroxy-3,4'-dimethoxyflavone 5'-acetate 
CAS_RN	113139-94-9 
FORMULA	C19H16O9 
EXACTMASS	388.07943210999997 
AVERAGEMASS	388.32493999999997 
SMILES	c(c3OC(C)=O)c(c(O)cc3OC)C(O1)=C(C(c(c(O)2)c1cc(O)c2)=O)OC 
M  END
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