Mol:FLIAACGS0003

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

FLIAACGS0003.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 38 41  0  0  0  0  0  0  0  0999 V2000
   -1.2808    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    0.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -1.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -1.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205   -1.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398   -0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -1.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795    1.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    1.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -0.8454    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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  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
 24 28  1  0  0  0  0
 22  1  1  0  0  0  0
 11 29  1  0  0  0  0
 16 30  1  0  0  0  0
 31 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  2  0  0  0  0
 17 38  1  0  0  0  0
S  SKP  8
ID	FLIAACGS0003
KNApSAcK_ID	C00010142
NAME	Orobol 7-O-(6''-malonylglucoside)
CAS_RN	92632-64-9
FORMULA	C24H22O14
EXACTMASS	534.100955412
AVERAGEMASS	534.42308
SMILES	O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(=O)C(c(c3)cc(c(c3)O)O)=C2)c1O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox