Mol:FL63ECGS0001

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 
   -1.8534    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8534    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1389   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4246    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4246    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1389    1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2898   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0043    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0043    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2898    1.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7187    1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4391    1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1595    1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1595    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4391    2.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7187    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8490    2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5678    1.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7187   -0.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1389   -0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4391    3.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2173   -0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4543   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6964   -0.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4543   -1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2173   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9753   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9981    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5891   -1.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0096   -2.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4141   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8917   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5794   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2961   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7608   -2.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0583   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1366   -3.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2773   -3.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1192   -3.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4868    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8490    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6273   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7323   -2.2596    0.0000 O   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  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 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 11  1  0  0  0  0 
 17 14  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 
 15 21  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 
 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 
 31 37  1  0  0  0  0 
 32 38  1  0  0  0  0 
 33 39  1  0  0  0  0 
 34 30  1  0  0  0  0 
 19 23  1  0  0  0  0 
 40 41  1  0  0  0  0 
  2 40  1  0  0  0  0 
 42 43  1  0  0  0  0 
 36 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 ^ OCH3 
M  SBV   1  45    0.6335    0.2987 
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    0.4310   -0.5051 
S  SKP  5 
ID	FL63ECGS0001 
FORMULA	C27H34O16 
EXACTMASS	614.18468504 
AVERAGEMASS	614.54926 
SMILES	O(C)c(c(O)1)c(O)cc(O4)c1CC(C(c(c5)ccc(c(O)5)O)4)OC(O2)C(C(O)C(OC(O3)C(C(C(C3CO)O)O)O)C2)O 
M  END