Mol:FLIA1AGS0005

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

FLIA1AGS0005.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 41 45  0  0  0  0  0  0  0  0999 V2000
    3.3121   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -0.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -0.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848   -0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -0.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    1.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -1.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -1.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  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 22  1  0  0  0  0
 25 28  1  0  0  0  0
  1 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 10 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  38  39
M  SBL   1  1  42
M  SMT   1 ^CH2OH
M  SBV   1 42   -6.1971    5.6874
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  40  41
M  SBL   2  1  44
M  SMT   2 CH2OH
M  SBV   2 44   -5.4350    4.0915
S  SKP  8
ID	FLIA1AGS0005
KNApSAcK_ID	C00010080
NAME	Daidzein 7,4'-di-O-glucoside
CAS_RN	53681-67-7
FORMULA	C27H30O14
EXACTMASS	578.163555668
AVERAGEMASS	578.5187000000001
SMILES	O(c(c5)cc(c2c5)OC=C(c(c4)ccc(c4)OC(O3)C(O)C(O)C(O)C3CO)C2=O)C(C(O)1)OC(C(O)C(O)1)CO
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox