Mol:FLIFHXNI0001

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Copyright: ARM project http://www.metabolome.jp/
 30 33  0  0  0  0  0  0  0  0999 V2000
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    0.0421    0.1650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.5142    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7878   -1.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.4852    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  9 17  1  0  0  0  0
  7 18  2  0  0  0  0
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  6 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  0  0  0  0
  8 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  29  30
M  SBL   2  1  32
M  SMT   2  OCH3
M  SVB   2 32    2.0247   -1.6914
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  27  28
M  SBL   1  1  30
M  SMT   1  OCH3
M  SVB   1 30    0.7756   -2.0001
S  SKP  8
ID	FLIFHXNI0001
KNApSAcK_ID	C00009980
NAME	cis-12a-Hydroxyrot-2'-enonic acid
CAS_RN	82784-44-9
FORMULA	C23H24O7
EXACTMASS	412.152203122
AVERAGEMASS	412.43246
SMILES	c(c(O)4)cc(c(c4CC=C(C)C)3)C(=O)C(C2O3)(O)c(c1)c(OC2)cc(c1OC)OC
M  END

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