Mol:FL2FA9NP0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -1.4404    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4404   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8841   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3278   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3278    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8841    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2286   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7849   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7849    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2286    0.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3409    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9079    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4749    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4749    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9079    1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3409    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2286   -1.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8841    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4404    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9967    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9967    0.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2628    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4749    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3205   -1.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6060   -1.4806    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  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 
  7 17  2  0  0  0  0 
  6 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  1  1  0  0  0  0 
 20 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
  3 24  1  0  0  0  0 
 24 25  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  27 
M  SMT   1 OCH3 
M  SBV   1 27   -5.8533    4.0823 
S  SKP  8 
ID	FL2FA9NP0001 
KNApSAcK_ID	C00008173 
NAME	Obovatin methyl ether 
CAS_RN	69640-78-4 
FORMULA	C21H20O4 
EXACTMASS	336.136159128 
AVERAGEMASS	336.38109999999995 
SMILES	COc(c42)cc(O1)c(c2OC(CC4=O)c(c3)cccc3)C=CC(C)(C)1 
M  END