Mol:FL5FELNS0015

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
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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 
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  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
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  5  6  1  0  0  0  0 
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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