Mol:FL5FECGL0008

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
   -0.1724   -5.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -5.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -4.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -3.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -2.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -3.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -3.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -2.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -0.8320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5662   -1.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3116   -1.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -1.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4493   -0.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7038   -1.0450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2267   -1.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -0.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -4.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -6.3214    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
  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
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 20 18  1  0  0  0  0
 18  8  1  0  0  0  0
 22 21  1  1  0  0  0
 15 28  1  0  0  0  0
  3 29  1  0  0  0  0
 16 30  1  0  0  0  0
  2 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
  1 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  32  33
M  SBL   2  1  35
M  SMT   2  CH2OH
M  SVB   2 35    2.8066   -1.4143
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  34  35
M  SBL   1  1  37
M  SMT   1  OCH3
M  SVB   1 37   -3.3222     0.488
S  SKP  8
ID	FL5FECGL0008
KNApSAcK_ID	C00005651
NAME	Quercetagetin 7-methyl ether 3-glucoside
CAS_RN	65180-49-6
FORMULA	C22H22O13
EXACTMASS	494.10604078999995
AVERAGEMASS	494.40228
SMILES	C(O[C@H](O4)C(O)C([C@H]([C@@H](CO)4)O)O)(=C(c(c3)cc(c(O)c3)O)2)C(=O)c(c(O)1)c(O2)cc(OC)c(O)1
M  END

</pre>