Mol:FL3FE9GS0002

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

FL3FE9GS0002.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.1157    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -0.7173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5701   -1.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8276   -1.1091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1111   -1.1014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6318   -0.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.9235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.7995   -1.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -0.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    0.3300    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
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27  2  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  30  31
M  SBL   1  1  33
M  SMT   1  CH2OH
M  SVB   1 33   -2.3819   -0.0658
S  SKP  8
ID	FL3FE9GS0002
KNApSAcK_ID	C00004120
NAME	Baicalein 6-glucoside
CAS_RN	28279-72-3
FORMULA	C21H20O10
EXACTMASS	432.10564686
AVERAGEMASS	432.37749999999994
SMILES	[C@@H]([C@@H]1Oc(c(O)2)c(O)cc(O3)c(C(=O)C=C(c(c4)cccc4)3)2)(O)[C@@H](O)[C@@H](O)C(O1)CO
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox