Mol:FLIAEAGS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 37  0  0  0  0  0  0  0  0999 V2000 
   -1.4594    0.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9031    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3468    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2093    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2093    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861   -0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3628    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3628    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861    1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9029    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3468   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9391   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9391   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4905   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0418   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0418   -0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4905   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5633    0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.2170    0.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.7184    0.5297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.1988    0.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.5869    0.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0963    0.7017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.9503    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5438   -0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4328    0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3573   -0.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9078   -1.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7738   -1.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2957    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2510    1.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6173    0.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6173   -0.6994    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  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 
 11 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 
 10 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  31  32 
M  SBL   3  1  34 
M  SMT   3  CH2OH 
M  SVB   3 34   -3.2957    1.5785 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  33  34 
M  SBL   2  1  36 
M  SMT   2  OCH3 
M  SVB   2 36   -1.6173    0.1255 
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    -1.166 
S  SKP  8 
ID	FLIAEAGS0004 
KNApSAcK_ID	C00010125 
NAME	Irisolidone 7-O-glucoside;Kakkalidone 
CAS_RN	6009-88-7 
FORMULA	C23H24O11 
EXACTMASS	476.13186161 
AVERAGEMASS	476.43006 
SMILES	COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C1=O)c(c3)OC=C1c(c2)ccc(c2)OC)O 
M  END