Mol:FL63AAGS0004

From Metabolomics.JP
Jump to: navigation, search

FL63AAGS0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 34  0  0  0  0  0  0  0  0999 V2000 
   -2.7582    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7582   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2403   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7223   -0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7223    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2403    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2043   -0.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6863   -0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.6863    0.1598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.2043    0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1683    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3540    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8763    0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8763    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3540    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1683    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3762    1.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2762    0.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1683   -0.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2403   -1.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1590   -0.5464    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.8908   -1.0110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.4066   -0.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9255   -1.0110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.1938   -0.5464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.6780   -0.6938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.6745   -0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7150   -0.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1357   -0.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7807   -1.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7593   -2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  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  6  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 
 17 14  1  0  0  0  0 
  1 18  1  0  0  0  0 
  8 19  1  6  0  0  0 
  3 20  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 
 22 19  1  0  0  0  0 
 25 29  1  0  0  0  0 
 24 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    2.5618    -0.951 
S  SKP  8 
ID	FL63AAGS0004 
KNApSAcK_ID	C00008833 
NAME	Epiafzelechin 3-O-beta-D-glucopyranoside 
CAS_RN	114637-87-5 
FORMULA	C21H24O10 
EXACTMASS	436.136946988 
AVERAGEMASS	436.40926 
SMILES	C([C@@H]1O[C@@H]([C@H]3c(c4)ccc(O)c4)Cc(c2O3)c(cc(O)c2)O)(O)C(O)[C@@H](O)[C@H](O1)CO 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox