Mol:FL5FACGS0100

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 49 53  0  0  0  0  0  0  0  0999 V2000 
   -1.5916    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5916    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8771    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1627    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1627    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8771    2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5518    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3061    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0205    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0205    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3061    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2663    1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9807    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9807    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2663    3.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5518    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8771   -0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6951    1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3061   -0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7350    2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6951    3.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6439   -2.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2759   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9314   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9996    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3675   -0.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7120   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2073   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5518    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8066   -2.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2040   -2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2375   -2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4770   -2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1915   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9060   -2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6204   -2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4770   -3.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9060   -3.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0851   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7170   -2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6315   -1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9933   -0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3614   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4468   -0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6277   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7350   -0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2922   -2.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2396   -2.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0970   -2.2822    0.0000 C   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 
  5  7  1  0  0  0  0 
  1  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  2  1  0  0  0  0 
  7 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  7  1  0  0  0  0 
  3 17  2  0  0  0  0 
 14 21  1  0  0  0  0 
 13 18  1  0  0  0  0 
 11 19  1  0  0  0  0 
  9 20  1  0  0  0  0 
  4 29  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 27 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
 24 45  1  0  0  0  0 
 22 30  1  0  0  0  0 
 23 31  1  0  0  0  0 
 28 32  1  0  0  0  0 
 33 32  1  0  0  0  0 
 34 33  1  0  0  0  0 
 35 34  1  0  0  0  0 
 36 35  1  0  0  0  0 
 33 37  2  0  0  0  0 
 35 38  2  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  1  0  0  0 
 41 42  1  1  0  0  0 
 43 42  1  1  0  0  0 
 43 44  1  0  0  0  0 
 44 39  1  0  0  0  0 
 43 45  1  0  0  0  0 
 42 46  1  0  0  0  0 
 41 47  1  0  0  0  0 
 40 48  1  0  0  0  0 
 39 49  1  0  0  0  0 
S  SKP  5 
ID	FL5FACGS0100 
FORMULA	C30H32O19 
EXACTMASS	696.153778842 
AVERAGEMASS	696.56368 
SMILES	c(c(O)5)(c(cc(O)c5)4)C(C(=C(O4)c(c3)ccc(c3O)O)OC(C1OC(C2O)OC(C(O)C(O)2)C)OC(COC(CC(O)=O)=O)C(C1O)O)=O 
M  END