Mol:FL3FEAGS0036

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

FL3FEAGS0036.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 43 47  0  0  0  0  0  0  0  0999 V2000
    0.2096    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315   -0.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480   -2.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -1.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3405   -2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -2.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -2.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    2.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882    1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    2.8992    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
  3 18  1  0  0  0  0
  2 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 29 30  1  0  0  0  0
 33 28  1  0  0  0  0
 23 19  1  0  0  0  0
 32 37  1  0  0  0  0
 38 39  1  0  0  0  0
 15 38  1  0  0  0  0
 40 41  1  0  0  0  0
 25 40  1  0  0  0  0
 42 43  1  0  0  0  0
  1 42  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  38  39
M  SBL   1  1  43
M  SMT   1  OCH3
M  SBV   1  43   -0.6065   -0.3501
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  40  41
M  SBL   2  1  45
M  SMT   2 ^ CH2OH
M  SBV   2  45    0.8436   -0.6343
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  42  43
M  SBL   3  1  47
M  SMT   3 ^ OCH3
M  SBV   3  47    0.4714   -0.8166
S  SKP  5
ID	FL3FEAGS0036
FORMULA	C28H32O15
EXACTMASS	608.174120354
AVERAGEMASS	608.54468
SMILES	C(C(O2)C(O)C(C(C(Oc(c5O)c(OC)cc(c35)OC(c(c4)ccc(OC)c4)=CC3=O)2)OC(O1)C(C(O)C(C1)O)O)O)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox