Mol:FL3FCACS0025

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

FL3FCACS0025.png 

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 58 63  0  0  0  0  0  0  0  0999 V2000 
    0.6187    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6187    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1750    0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7313    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7313    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1750    2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2876    0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8439    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8439    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2876    2.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2876    0.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1750    0.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5237    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1099    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6962    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6962    3.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1099    3.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5237    3.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4078    3.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9347    1.0528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.4191    0.4753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.9034    0.7847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.2022    0.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6972    1.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2541    0.8878    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -2.4465    0.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0614    0.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5941    0.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2372   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.7904   -0.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6149   -1.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7904   -1.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.2372   -2.0493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.4127   -1.4350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.2372   -0.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1105   -1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5374   -3.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9690   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4496   -2.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0991   -3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0991   -3.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5436   -2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0469   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5735   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5735   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0881   -1.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6027   -1.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6027   -2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0881   -2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1171   -1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2614    2.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2387    3.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8309   -1.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1164   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.4078   -2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.3420   -1.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3217    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4649    2.2191    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 
  3 12  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 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  9 13  1  0  0  0  0 
 16 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 
  2 23  1  0  0  0  0 
 22 28  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  1  0  0  0 
 33 32  1  1  0  0  0 
 33 34  1  0  0  0  0 
 34 29  1  0  0  0  0 
 29 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 33 37  1  0  0  0  0 
 32 38  1  0  0  0  0 
 32 31  1  1  0  0  0 
 30 28  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 40 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  2  0  0  0  0 
 49 44  1  0  0  0  0 
 47 50  1  0  0  0  0 
  1 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 46 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 48 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
 25 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  57  58 
M  SBL   4  1  62 
M  SMT   4  CH2OH 
M  SVB   4 62   -1.6071    1.2741 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  55  56 
M  SBL   3  1  60 
M  SMT   3  OCH3 
M  SVB   3 60   -5.4078   -2.2856 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  53  54 
M  SBL   2  1  58 
M  SMT   2  OCH3 
M  SVB   2 58   -3.8309   -1.1408 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  51  52 
M  SBL   1  1  56 
M  SMT   1  OCH3 
M  SVB   1 56    0.2614    2.5584 
S  SKP  8 
ID	FL3FCACS0025 
KNApSAcK_ID	C00006337 
NAME	Spinosin 6'''-(E)-sinapoyl ester;Swertisin 6'''-O-sinapoyl 2''-O-glucoside 
CAS_RN	77690-91-6 
FORMULA	C39H42O19 
EXACTMASS	814.2320291619999 
AVERAGEMASS	814.73938 
SMILES	OC(C(O)2)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H]3c(c6O)c(cc(c65)OC(=CC5=O)c(c4)ccc(c4)O)OC)[C@H]([C@@H](O)C(CO)O3)O)COC(=O)C=Cc(c1)cc(c(c(OC)1)O)OC 
M  END
Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL3FCACS0025&oldid=185919"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox