Mol:FL5FACGS0036

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 45 49  0  0  0  0  0  0  0  0999 V2000
   -1.4409   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -2.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    1.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -1.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -0.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567   -1.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    0.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731    0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5115    0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -0.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -1.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -2.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7189    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9372    1.2341    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
  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
  3 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
  4  3  1  0  0  0  0
  1 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 23 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 24 20  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 21  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 26 41  1  0  0  0  0
 44 45  1  0  0  0  0
 37 44  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  41  42  43
M  SBL   1  1  47
M  SMT   1  COOH
M  SBV   1  47   -0.6649   -0.0864
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  44  45
M  SBL   2  1  49
M  SMT   2 ^ CH2OH
M  SBV   2  49    0.6458   -0.6619
S  SKP  5
ID	FL5FACGS0036
FORMULA	C27H28O18
EXACTMASS	640.1275640920001
AVERAGEMASS	640.5004200000001
SMILES	C(=C3OC(C5O)OC(C(C5O)O)C(O)=O)(c(c4)ccc(O)c4O)Oc(c(C(=O)3)2)cc(cc2O)OC(C(O)1)OC(CO)C(O)C1O
M  END

</pre>