Mol:FL5FFCNS0022

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
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   -2.0624   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.9498   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.7189    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8528    0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2281    0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7916    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4197    0.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.0288   -1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8948   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.5693    1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0107    2.6052    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 
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  9 10  1  0  0  0  0 
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 27 28  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  27  28 
M  SBL   5  1  29 
M  SMT   5  OCH3 
M  SVB   5 29    1.5693    1.7079 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  25  26 
M  SBL   4  1  27 
M  SMT   4  OCH3 
M  SVB   4 27   -1.9425   -1.2954 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25    0.3617   -1.0199 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -2.4197    0.4474 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21   -1.2281    0.7229 
S  SKP  8 
ID	FL5FFCNS0022 
KNApSAcK_ID	C00004742 
NAME	Gossypetin 3,5,7,8,3'-pentamethyl ether 
CAS_RN	7741-44-8 
FORMULA	C20H20O8 
EXACTMASS	388.11581761599996 
AVERAGEMASS	388.368 
SMILES	COc(c3OC)cc(c(c23)C(C(=C(O2)c(c1)cc(c(O)c1)OC)OC)=O)OC 
M  END