Mol:FL5FACGSS001

From Metabolomics.JP
Jump to: navigation, search

FL5FACGSS001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 38 41  0  0  0  0  0  0  0  0999 V2000 
   -2.4746    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4746   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7734   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0723   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0722    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7734    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3710   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3301   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3302    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3711    1.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3710   -1.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0311    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7457    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4605    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4604    2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7457    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0311    2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1066   -0.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1531   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4185   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1325   -1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5737   -1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3083   -1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5944   -1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5275   -0.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4353   -1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5197   -2.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1748    2.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7734   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3595    1.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6932    1.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9945    1.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6933    2.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6932    0.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7458    3.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4119   -2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3595   -2.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2675   -3.2567    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 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
 31 34  2  0  0  0  0 
  1 32  1  0  0  0  0 
 16 35  1  0  0  0  0 
 36 37  2  0  0  0  0 
 36 38  1  0  0  0  0 
 22 36  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  36  37  38 
M  SBL   1  1  41 
M  SMT   1  COOH 
M  SBV   1  41   -0.8383    0.5488 
S  SKP  5 
ID	FL5FACGSS001 
FORMULA	C21H18O16S 
EXACTMASS	558.031555218 
AVERAGEMASS	558.42402 
SMILES	C(C(C(O)=O)1)(O)C(C(C(OC(C4=O)=C(Oc(c34)cc(cc3O)OS(O)(=O)=O)c(c2)cc(c(O)c2)O)O1)O)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox