Mol:FL1CAAGS0004

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Copyright: ARM project http://www.metabolome.jp/
 31 33  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  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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  7 16  2  0  0  0  0
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  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
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 24 23  1  1  0  0  0
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 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1  32
M  SMT   1  CH2OH
M  SVB   1 32   -2.6583    0.0226
S  SKP  8
ID	FL1CAAGS0004
KNApSAcK_ID	C00007881
NAME	Isosalipurposide
CAS_RN	4547-85-7
FORMULA	C21H22O10
EXACTMASS	434.121296924
AVERAGEMASS	434.39338
SMILES	[C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO
M  END

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