Mol:FL3FAAGS0055

From Metabolomics.JP
Revision as of 09:00, 7 October 2008 by Editor (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

FL3FAAGS0055.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 49 53  0  0  0  0  0  0  0  0999 V2000
   -3.3495   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -2.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -0.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    0.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534    0.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880   -0.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -1.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456   -2.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -2.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037    1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327    2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    2.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136    2.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    1.3722    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
 15 19  1  0  0  0  0
 20  3  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 38  1  1  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 18 39  1  0  0  0  0
 40 46  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 43 47  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  47  48  49
M  SBL   1  1  53
M  SMT   1 ^COOH
M  SBV   1  53    0.7098   -0.4858
S  SKP  5
ID	FL3FAAGS0055
FORMULA	C30H30O19
EXACTMASS	694.138128778
AVERAGEMASS	694.5478
SMILES	O(C(C(O)5)OC(C(O)C(O)5)C(O)=O)c(c4)cc(c(c(O)4)3)OC(=CC(=O)3)c(c1)ccc(OC(O2)C(C(C(C2COC(=O)CC(O)=O)O)O)O)c1
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox