Mol:FL5FECGS0012

From Metabolomics.JP
Jump to: navigation, search

FL5FECGS0012.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
   -0.5558   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5558   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0005   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5568   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5568   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0005    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1131   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6694   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6694   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1131    0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1131   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2255    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7925   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3595    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3595    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7925    1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2255    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1119    0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0636   -1.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0005   -1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3595    0.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1119   -1.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5161   -0.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.0891   -0.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.4743   -0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.8811   -0.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.3122    0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9402   -0.1377    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.9933    0.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7547   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1221   -0.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0759    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5173    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1754    0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5057    1.3307    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 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  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 12  1  0  0  0  0 
  1 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 21 15  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 26 18  1  0  0  0  0 
 16 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  34  35 
M  SBL   2  1  37 
M  SMT   2  CH2OH 
M  SVB   2 37   -3.1754    0.5881 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1  OCH3 
M  SVB   1 35    3.0759    1.7424 
S  SKP  8 
ID	FL5FECGS0012 
KNApSAcK_ID	C00005654 
NAME	Quercetagetin 3'-methyl ether 7-glucoside 
CAS_RN	29741-08-0 
FORMULA	C22H22O13 
EXACTMASS	494.10604078999995 
AVERAGEMASS	494.40228 
SMILES	O(c(c1)c(O)ccc1C(O4)=C(O)C(=O)c(c43)c(O)c(O)c(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)C 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox