Mol:FL5FDCGS0011

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
   -1.2035    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2035   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6472   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0909   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0909    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6472    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4654   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0217   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0217    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4654    0.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4654   -1.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5778    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1448    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7117    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7117    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1448    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5778    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6472   -1.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1961    1.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1448    2.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6822   -1.5206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.3110   -2.0106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.7765   -1.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.2608   -1.7972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6356   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1032   -1.6691    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.2732   -1.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6615   -2.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4703   -2.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5607    0.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0606    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8877   -0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7538   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3023   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2577   -0.4988    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 
  3 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
 16 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 18  1  0  0  0  0 
  1 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
  8 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 26 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  34  35 
M  SBL   3  1  37 
M  SMT   3  CH2OH 
M  SVB   3 37   -2.3023   -0.7942 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  35 
M  SMT   2  OCH3 
M  SVB   2 35    1.2206   -0.4894 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1  OCH3 
M  SVB   1 33   -1.5607     0.978 
S  SKP  8 
ID	FL5FDCGS0011 
KNApSAcK_ID	C00005602 
NAME	Quercetin 3,7-dimethyl ether 5-glucoside 
CAS_RN	128388-46-5 
FORMULA	C23H24O12 
EXACTMASS	492.126776232 
AVERAGEMASS	492.42946 
SMILES	c(c(O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)1)c(cc(O2)c1C(=O)C(OC)=C2c(c3)ccc(c3O)O)OC 
M  END