Mol:FL3FF9GS0003

From Metabolomics.JP
Jump to: navigation, search

FL3FF9GS0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -0.6004    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6004    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0441   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5122    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5122    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0441    1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0685   -0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6248    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6248    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0685    1.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0685   -0.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1809    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7479    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3148    1.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3148    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7479    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1809    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1565    1.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0441   -0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6010   -0.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.0854   -1.6660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.3429   -1.3773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6265   -1.3695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.1471   -0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7967   -1.1916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.3148   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8892   -1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9175   -2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2634    1.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7255    2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7187   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1313   -0.0454    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 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  1  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 19  1  0  0  0  0 
  6 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  31  32 
M  SBL   2  1  34 
M  SMT   2  CH2OH 
M  SVB   2 34   -1.9805   -0.7932 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32    0.2634    1.6996 
S  SKP  8 
ID	FL3FF9GS0003 
KNApSAcK_ID	C00004129 
NAME	Wogonin 5-glucoside 
CAS_RN	80366-14-9 
FORMULA	C22H22O10 
EXACTMASS	446.121296924 
AVERAGEMASS	446.40408 
SMILES	[C@@H](Oc(c24)cc(c(c2OC(=CC(=O)4)c(c3)cccc3)OC)O)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox