Mol:FLIAACCS0004

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 35 38  0  0  0  0  0  0  0  0999 V2000
   -0.5905    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    0.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -0.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -1.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434   -0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369    0.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3467    1.5587    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  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
  3 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
  2 16  1  0  0  0  0
  1 22  1  0  0  0  0
 18 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 29  8  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
S  SKP  8
ID	FLIAACCS0004
KNApSAcK_ID	C00006157
NAME	Orobol 6-C-(6''-acetylglucoside)
CAS_RN	118949-91-0
FORMULA	C23H22O12
EXACTMASS	490.111126168
AVERAGEMASS	490.41358
SMILES	C(=C4)(C(c(c(O4)2)c(c(C(C(O)3)OC(COC(C)=O)C(C(O)3)O)c(O)c2)O)=O)c(c1)ccc(c1O)O
M  END

</pre>