Mol:FL1CDDGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 37  0  0  0  0  0  0  0  0999 V2000 
   -3.6062    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6062   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0522   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4982   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4982    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0522    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9445   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3920   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8407   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2905   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2479   -0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7862   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7862    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2479    0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2905    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9445   -1.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0522   -1.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3245    0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1328    0.9850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.4930    0.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.0144    0.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.6331    0.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.1483    1.0804    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.6946    0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0263    0.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3372    0.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5938    0.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9445    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2300    0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6522   -0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5182   -1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8466    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5759    2.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9635    1.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4636    1.9748    0.0000 C   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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  3 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 19 20  1  1  0  0  0 
 20 21  1  1  0  0  0 
 22 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 20 25  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 27  1  0  0  0  0 
 19 18  1  0  0  0  0 
  5 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 12 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 23 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  1 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  32  33 
M  SBL   4  1  34 
M  SMT   4  CH2OH 
M  SVB   4 34    3.8637    0.5558 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  34  35 
M  SBL   3  1  36 
M  SMT   3  OCH3 
M  SVB   3 36   -3.9635    1.1088 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  30  31 
M  SBL   2  1  32 
M  SMT   2  OCH3 
M  SVB   2 32    0.9672   -0.3572 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  28  29 
M  SBL   1  1  30 
M  SMT   1  OCH3 
M  SVB   1 30   -1.9445    0.8098 
S  SKP  8 
ID	FL1CDDGS0001 
KNApSAcK_ID	C00007917 
NAME	4,2'-Dihydroxy-3,4',6'-trimethoxychalcone 4-glucoside 
CAS_RN	112572-59-5 
FORMULA	C24H28O11 
EXACTMASS	492.163161738 
AVERAGEMASS	492.47252000000003 
SMILES	[C@H]([C@@H]3O)(OC([C@H]([C@@H](O)3)O)CO)Oc(c1)c(cc(C=CC(=O)c(c(O)2)c(OC)cc(OC)c2)c1)OC 
M  END