Mol:FL3FGLNS0004

<pre>

Copyright: ARM project http://www.metabolome.jp/
 30 32  0  0  0  0  0  0  0  0999 V2000
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   -2.2408   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -5.3665   -4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3009   -3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -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
 13 14  1  0  0  0  0
 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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