Mol:FL3FACDS0007

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 
   -3.1372    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1372   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4228   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7083   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7083    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4228    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9939   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2794   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2794    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9939    0.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9939   -1.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4228   -2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5938    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3467    0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0995    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0995    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3467    1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5938    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0136    2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.9215   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.2593   -1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5971   -0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6964   -1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3321   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.0474   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.4775   -0.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.0195   -1.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8722    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0804   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5839    0.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7098    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3234   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0664    0.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8138   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2003    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4573    0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0382    0.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9082    0.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.7508    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5600   -0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4775   -0.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.5205   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.2698    0.3983    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 
  3 12  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 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  9 13  1  0  0  0  0 
 16 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 
  2 23  1  0  0  0  0 
  1 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 15 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  1  0  0  0 
 35 34  1  1  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 31 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 35 39  1  0  0  0  0 
 32 30  1  0  0  0  0 
 40 41  1  0  0  0  0 
 34 40  1  0  0  0  0 
 42 43  1  0  0  0  0 
 25 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   -0.7461    0.0000 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  42  43 
M  SBL   2  1  47 
M  SMT   2 ^CH2OH 
M  SBV   2  47    0.4732   -0.4732 
S  SKP  5 
ID	FL3FACDS0007 
FORMULA	C27H30O16 
EXACTMASS	610.153384912 
AVERAGEMASS	610.5175 
SMILES	OCC(O1)C(O)C(O)C(C(c(c2O)c(cc(O3)c(C(C=C3c(c4)ccc(O)c4OC(O5)C(C(C(O)C(CO)5)O)O)=O)2)O)1)O 
M  END