Mol:FL5FELNS0015

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Copyright: ARM project http://www.metabolome.jp/
 29 31  0  0  0  0  0  0  0  0999 V2000
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   -2.5030   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1842    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547    2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    2.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    3.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    3.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123    4.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6987   -0.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6835    0.1491    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
 17 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 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   -2.5983      0.77
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     2.241    1.4543
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    1.8838    0.2661
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     0.183   -0.6973
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   -2.9555   -0.3996
S  SKP  8
ID	FL5FELNS0015
KNApSAcK_ID	C00004818
NAME	Brickellin
CAS_RN	90357-63-4
FORMULA	C20H20O9
EXACTMASS	404.11073223799997
AVERAGEMASS	404.3674
SMILES	C(O2)(=C(C(c(c3O)c2cc(c3OC)OC)=O)OC)c(c1)c(cc(OC)c(OC)1)O
M  END

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