Mol:FL3FFAGSS001

From Metabolomics.JP
Revision as of 09:00, 14 March 2009 by Editor (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

FL3FFAGSS001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 37 40  0  0  0  0  0  0  0  0999 V2000 
   -0.7127   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7127   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0018   -2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7162   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7162   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0018   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4272   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1417   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1417   -2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4272   -2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4307   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1452   -1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8596   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8596   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1452    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4307   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5741    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4272   -3.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0018   -3.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8561   -0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3937    2.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8062    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2261    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0105    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5980    1.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1781    1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4272   -0.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9771    3.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0197    2.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6386    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7656    2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9791    3.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2886   -0.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4636    0.6125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2886    0.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4636    1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4636   -0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  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  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  2  1  0  0  0  0 
  5 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  2  0  0  0  0 
 16 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
  3 19  2  0  0  0  0 
  8 20  1  0  0  0  0 
  7 27  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 
 24 27  1  0  0  0  0 
 21 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 26 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 17 33  1  0  0  0  0 
 30 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  2  0  0  0  0 
 34 37  2  0  0  0  0 
S  SKP  8 
ID	FL3FFAGSS001 
KNApSAcK_ID	C00004253 
NAME	Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside) 
CAS_RN	136516-95-5 
FORMULA	C22H22O14S 
EXACTMASS	542.073026102 
AVERAGEMASS	542.4676800000001 
SMILES	Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(C1OS(O)(=O)=O)OC(CO)C(O)C1O)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox