Mol:FL3FGGNS0009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -2.0021   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0021   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4458   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8895   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8895   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4458    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3332   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2231   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2231   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3332    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3332   -1.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7792    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3462   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9131    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9131    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3462    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7792    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5198   -0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8619    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4666    1.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1678    0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7313    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4458   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4458   -3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0650    0.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8619    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0870    1.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0152    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7166   -0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7085   -0.5952    0.0000 C   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 
  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 
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 15 16  1  0  0  0  0 
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  3 23  1  0  0  0  0 
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  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  29  30 
M  SBL   5  1  32 
M  SMT   5  OCH3 
M  SVB   5 32   -2.7166   -0.7222 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  27  28 
M  SBL   4  1  30 
M  SMT   4  OCH3 
M  SVB   4 30    1.6296    1.7079 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28    -2.065    0.1988 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26   -1.8822   -1.2954 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -1.1678    0.7229 
S  SKP  8 
ID	FL3FGGNS0009 
KNApSAcK_ID	C00004008 
NAME	Eupalestin;Conyzorigun;5,6,7,8-Tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one 
CAS_RN	73340-44-0 
FORMULA	C21H20O9 
EXACTMASS	416.11073223799997 
AVERAGEMASS	416.37809999999996 
SMILES	COc(c12)cc(C(O4)=CC(c(c43)c(OC)c(c(c(OC)3)OC)OC)=O)cc(OCO2)1 
M  END