Mol:FL3FAAGS0025

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 44 48  0  0  0  0  0  0  0  0999 V2000 
   -0.2428    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2428   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4582   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1592   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1592    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4582    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8602   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5612   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5612    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8602    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8602   -1.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2620    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9765    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6908    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6908    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9765    2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2620    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9436    0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4582   -1.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.4052    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9625    0.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3777    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5356    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7231    0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3135    1.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1738    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6067    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1581    0.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7363   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7101   -2.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2909   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3985   -1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8329   -1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1337   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9403   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5309   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9905   -2.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8851   -1.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4837   -1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.4052   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.3625   -1.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6987    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6344    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2292    2.0716    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 
 15 20  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 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 31 32  1  1  0  0  0 
 32 33  1  1  0  0  0 
 34 33  1  1  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 32 37  1  0  0  0  0 
 33 38  1  0  0  0  0 
 30 31  1  0  0  0  0 
 34 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 39 40  2  0  0  0  0 
 39 41  1  0  0  0  0 
 36 39  1  0  0  0  0 
 42 43  2  0  0  0  0 
 42 44  1  0  0  0  0 
 26 42  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  39  40  41 
M  SBL   1  1  45 
M  SMT   1 ^ COOH 
M  SBV   1  45    0.9528   -0.1461 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  3  42  43  44 
M  SBL   2  1  48 
M  SMT   2 ^ COOH 
M  SBV   2  48    0.5250   -0.5250 
S  SKP  5 
ID	FL3FAAGS0025 
FORMULA	C27H26O17 
EXACTMASS	622.116999406 
AVERAGEMASS	622.48514 
SMILES	c(c5O)c(cc(c45)OC(=CC4=O)c(c3)ccc(c3)O)OC(O1)C(OC(O2)C(O)C(C(C2C(O)=O)O)O)C(O)C(C1C(O)=O)O 
M  END