Mol:FL1CELNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
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   -2.3731   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8168   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2605   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2605    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8168    0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7042   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1479   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4082   -0.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9643   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5253   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0863   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0863    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5253    0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9643    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7042   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.9840    0.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3616    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9840   -0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5253   -1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9523   -0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8183   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7044    0.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0101    0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9523    0.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8183    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8057    1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2444    2.1574    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 11  2  0  0  0  0 
 11 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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  3 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
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  5 24  1  0  0  0  0 
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 26 27  1  0  0  0  0 
 14 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  28  29 
M  SBL   4  1  30 
M  SMT   4  OCH3 
M  SVB   4 30    1.8057    1.2588 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  26  27 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28    2.6471    0.6843 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  24  25 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26   -0.7044    0.6761 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24    2.2899   -0.4935 
S  SKP  8 
ID	FL1CELNS0003 
KNApSAcK_ID	C00007031 
NAME	2,2'-Dihydroxy-3,4,5,6'-tetramethoxy-3',4'-methylenedioxychalcone 
CAS_RN	121697-07-2 
FORMULA	C20H20O9 
EXACTMASS	404.11073223799997 
AVERAGEMASS	404.3674 
SMILES	COc(c3OC)cc(c(c3OC)O)C=CC(=O)c(c2OC)c(c(c1c2)OCO1)O 
M  END