Mol:FL3FGLNS0004

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FL3FGLNS0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 32  0  0  0  0  0  0  0  0999 V2000 
   -2.0211   -1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2408   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -3.9189   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3318   -2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1121   -2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4795   -2.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0902   -1.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5249   -3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1695   -3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.5904   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.3665   -4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7217   -4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3009   -3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0930   -0.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5213   -1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2966   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4737   -2.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7076   -2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.5752   -3.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -7.5600   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7536   -4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9875   -4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4992   -2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6017   -3.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.7871   -4.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.5996   -4.4866    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 
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 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 14 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 17 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   6 SUP 
M  SLB  1   6   6 
M  SAL   6  2  29  30 
M  SBL   6  1  31 
M  SMT   6  OCH3 
M  SVB   6 31     2.241    1.3086 
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   -1.4067    0.8998 
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     0.183    1.6001 
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    1.8838    0.1204 
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   -2.5983    0.6243 
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   -2.9555   -0.5453 
S  SKP  8 
ID	FL3FGLNS0004 
KNApSAcK_ID	C00003968 
NAME	Agehoustin E 
CAS_RN	111316-37-1 
FORMULA	C21H22O9 
EXACTMASS	418.126382302 
AVERAGEMASS	418.39398 
SMILES	COc(c1)c(C(O3)=CC(c(c32)c(c(c(c(OC)2)OC)OC)O)=O)cc(OC)c1OC 
M  END
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