Mol:FL1CHYNP0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -1.3387    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3387   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7824   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2261   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2261    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7824    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3302   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8865   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4426   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9987   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5597   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1207   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1207    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5597    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9987    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3302   -0.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4426   -1.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8950    0.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4514    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4514   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8950   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9268    1.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1207    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3300    0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0444    0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2189   -0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5044   -0.9722    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  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  9 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21  2  1  0  0  0  0 
 19 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  26 
M  SMT   1 OCH3 
M  SBV   1 26   -4.4085    4.1648 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  26  27 
M  SBL   2  1  28 
M  SMT   2 OCH3 
M  SBV   2 28   -5.4010    3.6832 
S  SKP  8 
ID	FL1CHYNP0006 
KNApSAcK_ID	C00007012 
NAME	Praecansone B 
CAS_RN	74517-75-2 
FORMULA	C22H22O5 
EXACTMASS	366.146723814 
AVERAGEMASS	366.40708000000006 
SMILES	c(c31)(C=CC(O3)(C)C)c(OC)c(C(C=C(c(c2)cccc2)O)=O)c(OC)c1 
M  END