Mol:FL5FELNS0012

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Copyright: ARM project http://www.metabolome.jp/
 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.3202   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -1.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    2.4315    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
  2 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  28  29
M  SBL   5  1  30
M  SMT   5  OCH3
M  SVB   5 30    0.1038    1.5655
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  26  27
M  SBL   4  1  28
M  SMT   4  OCH3
M  SVB   4 28   -2.2003    -1.153
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    0.1038   -0.8776
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    2.1618     1.274
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   -2.6775    0.5898
S  SKP  8
ID	FL5FELNS0012
KNApSAcK_ID	C00004815
NAME	6,5'-Dihydroxy-3,5,7,2',4'-pentamethoxyflavone
CAS_RN	80496-69-1
FORMULA	C20H20O9
EXACTMASS	404.11073223799997
AVERAGEMASS	404.3674
SMILES	COc(c1)c(C(O2)=C(C(c(c3OC)c2cc(c(O)3)OC)=O)OC)cc(O)c1OC
M  END

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