Mol:FLIDQUNS0001

<pre>

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
   -0.9913    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2722   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 13 19  2  0  0  0  0
 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

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