Mol:FL5FAAGLS002

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

FL5FAAGLS002.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 36 39  0  0  0  0  0  0  0  0999 V2000
   -3.7370    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118   -0.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    0.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -1.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -0.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -0.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -0.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    0.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -1.1154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -1.5696    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
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 20 18  1  0  0  0  0
 18  8  1  0  0  0  0
 22 21  1  1  0  0  0
 15 28  1  0  0  0  0
  3 29  1  0  0  0  0
  1 30  1  0  0  0  0
 22 31  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
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
S  SKP  8
ID	FL5FAAGLS002
KNApSAcK_ID	C00006064
NAME	Kaempferol 3-beta-(6''-sulfatoglucoside)
CAS_RN	85290-34-2
FORMULA	C21H20O14S
EXACTMASS	528.057376038
AVERAGEMASS	528.4411
SMILES	C(C(COS(O)(=O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox