Mol:FL6FAFGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -1.3359    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3359   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8179   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2999   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2999    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8179    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2181   -0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7361   -0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7361    0.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    0.2181    0.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2541    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7764    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2987    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2987    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7764    1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2541    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8539    0.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0209   -1.2086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.6497   -1.6986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.1152   -1.4907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5994   -1.4852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.9742   -1.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4418   -1.3571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.6118   -1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0000   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8089   -2.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8203   -1.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0371    2.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4572    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2987    1.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2987    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6372   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5932   -0.2135    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  6  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 
  1 17  1  0  0  0  0 
 18 19  1  1  0  0  0 
 19 20  1  1  0  0  0 
 21 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 18  1  0  0  0  0 
 18 24  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 27  3  1  0  0  0  0 
 15 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 23 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  32  33 
M  SBL   3  1  35 
M  SMT   3  CH2OH 
M  SVB   3 35   -2.6372   -0.5068 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  30  31 
M  SBL   2  1  33 
M  SMT   2  OCH3 
M  SVB   2 33    2.8202    1.4414 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  28  29 
M  SBL   1  1  31 
M  SMT   1  OCH3 
M  SVB   1 31    2.0371    2.0049 
S  SKP  8 
ID	FL6FAFGS0001 
KNApSAcK_ID	C00008768 
NAME	Diffutin 
CAS_RN	89289-91-8 
FORMULA	C23H28O10 
EXACTMASS	464.168247116 
AVERAGEMASS	464.46242000000007 
SMILES	c(c4)(c(OC)cc(c4)[C@@H](O3)CCc(c31)c(O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)cc(O)c1)OC 
M  END