Mol:FL3FAEGS0007

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

FL3FAEGS0007.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 44 48  0  0  0  0  0  0  0  0999 V2000
   -0.0642    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    2.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -0.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.6264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8625   -0.0543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1200    0.2345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4035    0.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9242    0.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    0.4906    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9546    0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -0.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -2.1809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2621   -2.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0061   -1.4690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5515   -0.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2850   -0.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -1.7354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.6640   -2.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856   -1.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    1.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    1.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759   -1.7186    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
 16 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  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
 31 32  1  1  0  0  0
 32 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 30 31  1  0  0  0  0
 34 29  1  0  0  0  0
 24 19  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  43  44
M  SBL   3  1  47
M  SMT   3  CH2OH
M  SVB   3 47   -3.1279   -0.4788
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  41  42
M  SBL   2  1  45
M  SMT   2  CH2OH
M  SVB   2 45   -2.9782     1.298
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  39  40
M  SBL   1  1  43
M  SMT   1  OCH3
M  SVB   1 43    3.7007    1.8599
S  SKP  8
ID	FL3FAEGS0007
KNApSAcK_ID	C00004363
NAME	Luteolin 4'-methyl ether 7-sophoroside
CAS_RN	75243-37-7
FORMULA	C28H32O16
EXACTMASS	624.1690349759999
AVERAGEMASS	624.54408
SMILES	[C@@H]([C@H]5O)([C@@H](OC([C@@H]5O)CO)O[C@@H]([C@H]4O)[C@@H](OC([C@@H]4O)CO)Oc(c1)cc(O2)c(C(=O)C=C2c(c3)ccc(c3O)OC)c1O)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox