Mol:FL5FDDNI0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 32  0  0  0  0  0  0  0  0999 V2000 
   -3.0907   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0907   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5344   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9781   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9781   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5344    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4218   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8655   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8655   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4218    0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4218   -1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3094    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2576   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8246    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8246    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2576    1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3094    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5344   -1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6468    0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6906    1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9570    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5215    1.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9570    0.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0847    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6468    1.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0847    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5410    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9824    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0005   -1.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8666   -1.7790    0.0000 C   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 
  1 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  8 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  29  30 
M  SBL   2  1  31 
M  SMT   2  OCH3 
M  SVB   2 31   -0.6666   -0.9854 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  27  28 
M  SBL   1  1  29 
M  SMT   1  OCH3 
M  SVB   1 29     0.541    1.7424 
S  SKP  8 
ID	FL5FDDNI0002 
KNApSAcK_ID	C00004932 
NAME	Quercetin 3,3'-dimethyl ether 4'-isovalerate 
CAS_RN	78516-75-3 
FORMULA	C22H22O8 
EXACTMASS	414.13146768 
AVERAGEMASS	414.40528000000006 
SMILES	c(c3O)c(cc(c32)OC(=C(OC)C2=O)c(c1)cc(OC)c(OC(=O)CC(C)C)c1)O 
M  END