Mol:FL5FACGS0024

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 42 46  0  0  0  0  0  0  0  0999 V2000 
   -3.5891    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5891    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8879   -0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1867    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1867    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8879    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4855   -0.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7843    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7843    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4855    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4855   -0.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0833    1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6314    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3461    1.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3461    2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6314    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0833    2.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2901    1.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2874   -0.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8879   -0.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1451    2.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1431   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5915   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3585   -1.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5915   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1431   -2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0900   -2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0983   -0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3694   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0327   -3.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8281    0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5051   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2416   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0033    0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3510    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7235    0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8433   -0.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8922   -0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4198    0.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6314    3.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0458    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2901    0.6418    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 
  8 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 21 15  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 26 30  1  0  0  0  0 
 23 19  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 
 28 31  1  0  0  0  0 
 34 39  1  0  0  0  0 
 16 40  1  0  0  0  0 
 41 42  1  0  0  0  0 
 35 41  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  41  42 
M  SBL   1  1  46 
M  SMT   1  CH2OH 
M  SBV   1  46   -0.6948   -0.3361 
S  SKP  5 
ID	FL5FACGS0024 
FORMULA	C26H28O16 
EXACTMASS	596.137734848 
AVERAGEMASS	596.49092 
SMILES	c(c(O)5)cc(cc5O)C(O3)=C(C(c(c(O)4)c(cc(O)c4)3)=O)OC(O1)C(OC(C(O)2)OC(C(O)C(O)2)CO)C(O)C(C1)O 
M  END