Mol:FL1CALGS0001

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.0372    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916   -1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -1.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -2.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -2.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9248   -0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    2.6988    0.0000 C   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  1  0  0  0
 18 19  1  1  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
  3 27  1  0  0  0  0
  1 28  1  0  0  0  0
 13 29  1  0  0  0  0
 30 23  1  0  0  0  0
 28 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 27  1  0  0  0  0
S  SKP  8
ID	FL1CALGS0001
KNApSAcK_ID	C00014515
NAME	4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside
CAS_RN	256413-65-7
FORMULA	C25H30O11
EXACTMASS	506.178811802
AVERAGEMASS	506.4991
SMILES	c(c3)c(c(OC)cc3OC)C=CC(c(c(OC(C2O)OC(CO)C(O)C2O)1)c(OC)cc(OC)c1)=O
M  END

</pre>