Mol:FL5FABNSS001

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Copyright: ARM project http://www.metabolome.jp/
 26 28  0  0  0  0  0  0  0  0999 V2000
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    1.0211   -0.7915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -1.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -0.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    1.0418    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
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 15 16  1  0  0  0  0
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  8 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20  1  1  0  0  0  0
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 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  27
M  SMT   1 OCH3
M  SBV   1 27   -5.9154    5.0985
S  SKP  8
ID	FL5FABNSS001
KNApSAcK_ID	C00004950
NAME	Kaempferide 3-O-sulfate
CAS_RN	130827-47-3
FORMULA	C16H12O9S
EXACTMASS	380.020202672
AVERAGEMASS	380.32708
SMILES	COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1
M  END

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