Mol:FLIDQUNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 26  0  0  0  0  0  0  0  0999 V2000 
   -2.1039    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1039    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5476    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9913    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.1213    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4350    1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6774    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6774   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.2722    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.4612   -0.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2722   -1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5693    0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2837    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4612    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9613    2.5152    0.0000 C   0  0  0  0  0  0  0  0  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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
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 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.4612    1.6492 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23    1.5693    0.9945 
S  SKP  8 
ID	FLIDQUNS0001 
KNApSAcK_ID	C00009705 
NAME	4-Deoxybryaquinone 
CAS_RN	58536-20-2 
FORMULA	C17H12O6 
EXACTMASS	312.063388116 
AVERAGEMASS	312.27358 
SMILES	COc(c4)cc(O3)c(c4)c(o1)c(C3)c(c(OC)2)c(c(=O)c(=O)c2)1 
M  END