Mol:FL5FFCNS0029

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
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   -1.9631   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.8505   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068    0.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2942   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2621   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2621   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2942    0.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2942   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8182    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3852   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9522    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9522    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3852    1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8182    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068   -1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9522    0.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068    0.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9629    1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9629    1.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3810    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6686    1.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1100    2.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1281   -1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9941   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3203    0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8203    1.3243    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 
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 26 27  1  0  0  0  0 
  1 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  28  29 
M  SBL   3  1  30 
M  SMT   3  OCH3 
M  SVB   3 30   -2.3203    0.4583 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  26  27 
M  SBL   2  1  28 
M  SMT   2  OCH3 
M  SVB   2 28     0.461    -1.009 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  26 
M  SMT   1  OCH3 
M  SVB   1 26    1.6686    1.7188 
S  SKP  8 
ID	FL5FFCNS0029 
KNApSAcK_ID	C00004941 
NAME	Gossypetin 3,7,3'-trimethyl ether 8-acetate 
CAS_RN	83159-16-4 
FORMULA	C20H18O9 
EXACTMASS	402.095082174 
AVERAGEMASS	402.35152 
SMILES	COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(c(O)c2)OC)=C(C1=O)OC)OC(C)=O 
M  END