Mol:FL7AAAGL0037

From Metabolomics.JP
Revision as of 09:00, 14 March 2009 by Editor (Talk | contribs)

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

FL7AAAGL0037.png 

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 61 66  0  0  0  0  0  0  0  0999 V2000 
   -0.8224    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8224    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2661    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2902    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2902    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2661    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8465    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4028    0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4028    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8465    1.8736    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    1.9589    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5259    1.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0929    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0929    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5259    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9589    2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3785    1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6597    2.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2661   -0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8189    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9764    0.4894    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.6755   -0.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.2540    0.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8360   -0.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.1369    0.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.5584    0.3241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.4177    0.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5999    0.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4913    0.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3876   -0.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5898   -0.2243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.2187   -0.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6842   -0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.0732   -0.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5432   -0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0108   -0.3728    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.1473   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3413   -1.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3779   -1.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8685    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5781   -0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2887   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7736   -1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4792   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9899   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7007   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1223   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8331   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1223   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7007   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2556   -1.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5844   -1.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1996    0.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7453    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2420    1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6954    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3472    1.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6528    1.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5750    2.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4583   -2.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1727   -2.8555    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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  1 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20  8  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  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 
 22 20  1  0  0  0  0 
 31 32  1  1  0  0  0 
 32 33  1  1  0  0  0 
 34 33  1  1  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 31 37  1  0  0  0  0 
 32 38  1  0  0  0  0 
 33 39  1  0  0  0  0 
 36 40  1  0  0  0  0 
 34 19  1  0  0  0  0 
 30 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 50 45  1  0  0  0  0 
 48 51  1  0  0  0  0 
 42 52  2  0  0  0  0 
 40 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 56 57  2  0  0  0  0 
 54 58  2  0  0  0  0 
 56 59  1  0  0  0  0 
 49 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  60  61 
M  SBL   2  1  65 
M  SMT   2  OCH3 
M  SVB   2 65    1.4583    -2.443 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  56  57  59 
M  SBL   1  1  61 
M  SMT   1  COOH 
M  SVB   1 61   -3.9837    1.1151 
S  SKP  8 
ID	FL7AAAGL0037 
KNApSAcK_ID	C00006776 
NAME	Palargonidin 3-(6''-ferulylglucoside)-5-(6'''-malonylglucoside) 
CAS_RN	168647-45-8 
FORMULA	C40H41O21 
EXACTMASS	857.214033374 
AVERAGEMASS	857.74094 
SMILES	O[C@@H]([C@H]6O)[C@@H](OC([C@@H]6O)COC(=O)CC(O)=O)Oc(c1)c(c2)c([o+1]c(c(c5)ccc(c5)O)c2O[C@@H](C4O)O[C@@H]([C@H](O)C(O)4)COC(C=Cc(c3)cc(OC)c(c3)O)=O)cc1O 
M  END
Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL7AAAGL0037&oldid=192149"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox