Mol:FL5FGCNS0020

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
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    0.1212   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1212   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4351    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4351   -1.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6773    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2443   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.8112    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2443    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6773    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7149    0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0925   -0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7149   -1.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.2697   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5277    1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9691    2.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.8112    0.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8112    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9872   -1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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  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 
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 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 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
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  3 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 16 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 15 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  8 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    0.3315   -0.9987 
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     2.378    1.1317 
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   -1.2697    0.7229 
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    1.5277    1.7079 
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   -1.9841   -1.2954 
S  SKP  8 
ID	FL5FGCNS0020 
KNApSAcK_ID	C00005062 
NAME	Melicophyllin 
CAS_RN	119968-22-8 
FORMULA	C21H20O9 
EXACTMASS	416.11073223799997 
AVERAGEMASS	416.37809999999996 
SMILES	C(O1)Oc(c(OC)2)c1c(OC)c(O3)c2C(C(=C(c(c4)cc(c(c4)OC)OC)3)OC)=O 
M  END