Mol:FL5FAAGL0067

From Metabolomics.JP
Revision as of 09:00, 7 October 2008 by Editor (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

FL5FAAGL0067.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 43 47  0  0  0  0  0  0  0  0999 V2000
   -2.8299    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -0.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    2.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    0.6411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3887    0.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0257    0.3048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8008    0.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1938    0.7583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6364    0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3338    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -2.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    1.8726    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
  3 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 27  8  1  0  0  0  0
 24 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  42  43
M  SBL   1  1  46
M  SMT   1  CH2OH
M  SVB   1 46    2.5322    0.7384
S  SKP  8
ID	FL5FAAGL0067
KNApSAcK_ID	C00005849
NAME	Kaempferol 3-(2''-p-coumarylglucoside)
CAS_RN	137018-32-7
FORMULA	C30H26O13
EXACTMASS	594.137340918
AVERAGEMASS	594.51964
SMILES	C(=CC(O[C@@H]([C@@H](OC(=C4c(c5)ccc(O)c5)C(=O)c(c3O4)c(cc(c3)O)O)2)[C@H](O)[C@H](O)C(O2)CO)=O)c(c1)ccc(c1)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox