Mol:FL1C9AGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -3.7807    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7807   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2267   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6727   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6727    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2267    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1190   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5665   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0151   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4650   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0734   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6118   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6118    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0734    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4650    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1190   -1.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8536    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5528    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1313    0.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7133    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0142    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4356    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2949    0.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6738    1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5974    0.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0059    0.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2267   -1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0662    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7807    0.0728    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  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 
 17 18  1  0  0  0  0 
 18 19  1  1  0  0  0 
 19 20  1  1  0  0  0 
 21 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 17  1  0  0  0  0 
 17 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 21 25  1  0  0  0  0 
 18 26  1  0  0  0  0 
 26 13  1  0  0  0  0 
  3 27  1  0  0  0  0 
 20 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  28  29 
M  SBL   1  1  30 
M  SMT   1 CH2OH 
M  SBV   1 30   -4.7436    5.2868 
S  SKP  8 
ID	FL1C9AGS0001 
KNApSAcK_ID	C00007183 
NAME	4,2'-Dihydroxychalcone 4-glucoside 
CAS_RN	81793-82-0 
FORMULA	C21H22O8 
EXACTMASS	402.13146768 
AVERAGEMASS	402.39458 
SMILES	C(Oc(c2)ccc(C=CC(=O)c(c(O)3)cccc3)c2)(O1)C(O)C(O)C(O)C1CO 
M  END