Mol:FL5FBCGL0001

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 37  0  0  0  0  0  0  0  0999 V2000 
   -1.4669   -4.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8464   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3922   -4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5585   -3.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1790   -3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6332   -3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1042   -3.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2705   -2.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8910   -2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3453   -2.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3794   -3.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0572   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5943   -1.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7637   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3960   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8590   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6895   -1.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9209   -5.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4287   -2.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1606   -0.8198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.7729   -1.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.5184   -1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2683   -1.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.6561   -0.8198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.9106   -1.0328    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.4335   -1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1794   -0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3143   -0.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5655    0.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4912   -0.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3501   -4.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2332   -4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8517   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8376   -2.8390    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 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 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 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  1 18  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 21 19  1  0  0  0  0 
 19  8  1  0  0  0  0 
 23 22  1  1  0  0  0 
 15 29  1  0  0  0  0 
 16 30  1  0  0  0  0 
  3 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 23 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  33  34 
M  SBL   2  1  36 
M  SMT   2  CH2OH 
M  SVB   2 36    2.8517   -1.8391 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1  OCH3 
M  SVB   1 34   -2.6383   -1.2426 
S  SKP  8 
ID	FL5FBCGL0001 
KNApSAcK_ID	C00005499 
NAME	Azaleatin 3-glucoside 
CAS_RN	23598-17-6 
FORMULA	C22H22O12 
EXACTMASS	478.111126168 
AVERAGEMASS	478.40288000000004 
SMILES	c(c(C(O3)=C(C(=O)c(c(OC)4)c3cc(c4)O)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)1)cc(c(c1)O)O 
M  END