Mol:FL5FFCNS0027

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
   -2.3203   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3203   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7640   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2077   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2077   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7640    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6514   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0951   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0951   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6514    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6514   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4610    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0280   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5949    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5949    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0280    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4610    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4610   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7640   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0280    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7640    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3201    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3201    1.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7382    1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1617    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8762    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6776    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1776    1.3088    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  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 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 16  1  0  0  0  0 
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 17 12  1  0  0  0  0 
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  3 19  1  0  0  0  0 
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  6 21  1  0  0  0  0 
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 15 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  27  28 
M  SBL   2  1  29 
M  SMT   2  OCH3 
M  SVB   2 29   -2.6776    0.4428 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27    2.1617     1.127 
S  SKP  8 
ID	FL5FFCNS0027 
KNApSAcK_ID	C00004939 
NAME	Gossypetin 7,4'-dimethyl ether 8-acetate 
CAS_RN	69306-87-2 
FORMULA	C19H16O9 
EXACTMASS	388.07943210999997 
AVERAGEMASS	388.32493999999997 
SMILES	c(c21)(O)cc(c(c(OC(c(c3)cc(O)c(OC)c3)=C(C2=O)O)1)OC(C)=O)OC 
M  END