Mol:FLIHFANF0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -1.5195    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5195    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9632   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4069    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4069    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9632    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1494   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7057    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7057    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1494    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2618   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2618   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8566   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4514   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4514   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8566    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2618    1.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1304    0.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5080    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1304   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1501    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4712   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4712    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1494   -0.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7567   -1.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4712   -1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6852    1.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2487    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3996   -0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6852   -0.8492    0.0000 C   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  2  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 
  8 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 
  9 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20  2  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
  7 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  6 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  29  30 
M  SBL   3  1  32 
M  SMT   3  OCH3 
M  SVB   3 32   -1.3996   -0.4367 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  27  28 
M  SBL   2  1  30 
M  SMT   2  OCH3 
M  SVB   2 30   -0.6852    1.5816 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  28 
M  SMT   1  OCH3 
M  SVB   1 28    2.7567   -1.1691 
S  SKP  8 
ID	FLIHFANF0001 
KNApSAcK_ID	C00010045 
NAME	Thonningine B 
CAS_RN	86989-17-5 
FORMULA	C23H20O7 
EXACTMASS	408.120902994 
AVERAGEMASS	408.40070000000003 
SMILES	O(C)c(c1)ccc(C(=C(O)4)C(Oc(c43)c(c(o2)c(c(OC)3)cc(C(C)=C)2)OC)=O)c1 
M  END