Mol:FL3FAECS0007

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 43 47  0  0  0  0  0  0  0  0999 V2000 
    0.2764   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4381   -1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1526   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1526   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4381   -3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2764   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8670   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5814   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5814   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8670   -3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2271   -1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8670   -3.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4381   -3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0581   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7725   -1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4870   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4870   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7725   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0581   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1412   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3332    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0254    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7749   -0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9600   -0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2677   -0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5182    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6387    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9896    1.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4009   -0.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6469    3.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4224    3.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0612    2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1287    1.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3532    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7143    2.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7664    1.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6811    3.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3152    3.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8308    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9400    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6884    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1022   -0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7664   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  3  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  4  1  0  0  0  0 
  8 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
  5 13  2  0  0  0  0 
  1 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 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 16 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 
  7 24  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  1  0  0  0 
 33 32  1  1  0  0  0 
 34 33  1  1  0  0  0 
 34 35  1  0  0  0  0 
 35 30  1  0  0  0  0 
 33 36  1  0  0  0  0 
 32 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 30 39  1  0  0  0  0 
 34 27  1  0  0  0  0 
 40 41  1  0  0  0  0 
 26 40  1  0  0  0  0 
 42 43  1  0  0  0  0 
 17 42  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  40  41 
M  SBL   1  1  45 
M  SMT   1  CH2OH 
M  SBV   1  45   -0.5782   -0.4953 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  42  43 
M  SBL   2  1  47 
M  SMT   2  OCH3 
M  SBV   2  47   -0.6152   -0.3552 
S  SKP  5 
ID	FL3FAECS0007 
FORMULA	C28H32O15 
EXACTMASS	608.174120354 
AVERAGEMASS	608.54468 
SMILES	C(=O)(C=4)c(c1OC(c(c5)ccc(OC)c5O)4)c(cc(c1C(C2O)OC(C(OC(C(O)3)OC(C)C(O)C(O)3)C2O)CO)O)O 
M  END