Mol:FLIHBBNP0001

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Copyright: ARM project http://www.metabolome.jp/
 28 31  0  0  0  0  0  0  0  0999 V2000
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    0.0206   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7278    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    1.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0547   -1.8253    0.0000 C   0  0  0  0  0  0  0  0  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  2  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
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  1  2  1  0  0  0  0
  9 17  2  0  0  0  0
  1 18  1  0  0  0  0
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  7 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  27  28
M  SBL   2  1  30
M  SMT   2  OCH3
M  SVB   2 30    2.5595   -1.0316
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  25  26
M  SBL   1  1  28
M  SMT   1  OCH3
M  SVB   1 28   -1.5284   -0.2992
S  SKP  8
ID	FLIHBBNP0001
KNApSAcK_ID	C00009787
NAME	Robustic acid
CAS_RN	5307-59-5
FORMULA	C22H20O6
EXACTMASS	380.125988372
AVERAGEMASS	380.3906
SMILES	O(C)c(c4)ccc(c4)C(C3=O)=C(c(c(O3)1)c(c(C=2)c(OC(C2)(C)C)c1)OC)O
M  END

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