Mol:FL2FAAGS0004

From Metabolomics.JP
Jump to: navigation, search

FL2FAAGS0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 34  0  0  0  0  0  0  0  0999 V2000 
   -1.3928    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3928    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8365   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2802    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2802    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8365    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2761   -0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8324    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8324    0.7174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.2761    1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3885    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9555    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5224    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5224    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9555    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3885    1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2761   -0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9491    1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0894    2.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8365   -0.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7047   -1.2823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.3606   -1.7366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.8650   -1.5439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.3869   -1.5387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.7344   -1.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2405   -1.3729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.1471   -1.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6854   -2.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5811   -2.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4194   -0.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3871   -0.4712    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  1  0  0  0  0 
  9 10  1  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 
  7 17  2  0  0  0  0 
 18  1  1  0  0  0  0 
 14 19  1  0  0  0  0 
  3 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 
 24 20  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1  CH2OH 
M  SVB   1 33   -2.4194   -0.7233 
S  SKP  8 
ID	FL2FAAGS0004 
KNApSAcK_ID	C00008204 
NAME	Floribundoside 
CAS_RN	529-41-9 
FORMULA	C21H22O10 
EXACTMASS	434.121296924 
AVERAGEMASS	434.39338 
SMILES	[C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(C3)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox