Mol:FLIA3AGS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -1.4594    0.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9031    0.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3468    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2093    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2093   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3628   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3628    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861    0.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9029    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3468   -0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861   -1.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9391   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9391   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4905   -1.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0418   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0418   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4905   -0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5633    0.7627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.2170    0.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.7184    0.4996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.1988    0.4939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.5869    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0963    0.6716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.9503    0.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5438   -0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4328    0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3468    1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9078   -1.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7738   -1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2957    1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2510    1.8439    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  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  4  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  5  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  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  1  1  0  0  0  0 
  3 28  1  0  0  0  0 
 16 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  31  32 
M  SBL   2  1  34 
M  SMT   2  CH2OH 
M  SVB   2 34   -3.2957    1.5484 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32    3.2359   -1.1961 
S  SKP  8 
ID	FLIA3AGS0004 
KNApSAcK_ID	C00010145 
NAME	Retusin 7-O-glucoside 
CAS_RN	88607-81-2 
FORMULA	C22H22O10 
EXACTMASS	446.121296924 
AVERAGEMASS	446.40408 
SMILES	O[C@@H]([C@H]1O)[C@H](Oc(c(O)2)ccc(C3=O)c(OC=C3c(c4)ccc(c4)OC)2)OC(CO)[C@@H]1O 
M  END