Mol:FL5FAGGS0001

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.1994    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560   -1.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    0.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    2.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    1.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -2.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -0.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136   -2.6564    0.0000 O   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
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  8 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 23  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 20  1  0  0  0  0
 14 30  1  0  0  0  0
 31 32  1  0  0  0  0
 27 31  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1  35
M  SMT   1 CH2OH
M  SBV   1  35    0.0000    0.7008
S  SKP  5
ID	FL5FAGGS0001
FORMULA	C20H18O12
EXACTMASS	450.07982604
AVERAGEMASS	450.34972
SMILES	O(C(=C3c(c4)cc(O)c(O)c(O)4)C(=O)c(c(O3)2)c(cc(O)c2)O)C(C(O)1)OC(CO)C1O
M  END

</pre>