Mol:FL1C1ACS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 32  0  0  0  0  0  0  0  0999 V2000 
   -1.1589    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1589    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6026   -0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0463    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0463    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6026    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5100   -0.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0663    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5100   -0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6026   -0.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7150    1.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1838    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7125   -0.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2413    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2413    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7125    1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1838    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7700    1.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2585   -0.0318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.8666   -0.6712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.3510   -0.3618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6910   -0.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.1448    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7016   -0.2587    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.8467    0.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3879   -1.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9761   -1.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6224   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9027    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8578    0.9246    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 
  7  9  2  0  0  0  0 
  3 10  1  0  0  0  0 
  1 11  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 
 15 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 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22  2  1  0  0  0  0 
  8 28  2  0  0  0  0 
 12 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  31 
M  SMT   1  CH2OH 
M  SVB   1 31   -2.9027    0.6284 
S  SKP  8 
ID	FL1C1ACS0001 
KNApSAcK_ID	C00006114 
NAME	3'-C-Glucosylisoliquiritigenin 
CAS_RN	64052-96-6 
FORMULA	C21H22O9 
EXACTMASS	418.126382302 
AVERAGEMASS	418.39398 
SMILES	Oc(c3)ccc(c3)C=CC(c(c1)c(O)c([C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O)c(c1)O)=O 
M  END