Mol:FL3F1CNS0003

<pre>

Copyright: ARM project http://www.metabolome.jp/
 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.4197   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    0.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    0.6439    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
 16 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
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    2.0624    1.0564
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   -2.7769    0.3721
S  SKP  8
ID	FL3F1CNS0003
KNApSAcK_ID	C00003827
NAME	Tithonine
CAS_RN	30867-08-4
FORMULA	C17H14O5
EXACTMASS	298.084123558
AVERAGEMASS	298.29006
SMILES	COc(c3)cc(O1)c(c3)C(=O)C=C1c(c2)cc(O)c(OC)c2
M  END

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