Mol:FL3FACDS0014

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

FL3FACDS0014.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 53 58  0  0  0  0  0  0  0  0999 V2000
   -1.4908   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -2.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -2.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -1.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -4.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -1.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    3.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    1.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    1.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    3.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    1.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498    0.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -3.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -2.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -3.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -3.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -3.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -2.8639    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
  1 12  1  0  0  0  0
  3 13  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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  9 14  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 30  1  1  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  0  0  0  0
 30 39  1  0  0  0  0
 31 29  1  0  0  0  0
 24 40  1  0  0  0  0
 40 18  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44  2  1  0  0  0  0
 50 51  1  0  0  0  0
 26 50  1  0  0  0  0
 52 53  1  0  0  0  0
 46 52  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  50  51
M  SBL   1  1  56
M  SMT   1 CH2OH
M  SBV   1  56   -0.5660   -0.6587
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  52  53
M  SBL   2  1  58
M  SMT   2 ^CH2OH
M  SBV   2  58    0.5090   -0.5507
S  SKP  5
ID	FL3FACDS0014
FORMULA	C33H40O20
EXACTMASS	756.21129372
AVERAGEMASS	756.6587
SMILES	OC(C(CO)1)C(O)C(C(c(c6O)c(c(c2c6)C(=O)C=C(c(c3)ccc(O)c3OC(C4OC(C5O)OC(C)C(C5O)O)OC(C(O)C4O)CO)O2)O)O1)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox