Mol:FLIABCNP0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 32  0  0  0  0  0  0  0  0999 V2000 
   -1.4083    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4083    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8520    0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2957    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2957    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8520    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2606    0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8169    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8169    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2606    1.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3730    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3730   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9678   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5626   -0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5626    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9678    0.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2606   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9644    1.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9646    0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5209    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5209    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5209    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0730    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1106   -1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7936   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0730   -1.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2884   -0.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5739   -0.5289    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  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 
  7 17  2  0  0  0  0 
  1 18  1  0  0  0  0 
 19  2  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 19  2  0  0  0  0 
 20 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 14  1  0  0  0  0 
  3 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  27  28 
M  SBL   1  1  31 
M  SMT   1 OCH3 
M  SBV   1 31   -6.0893    4.9103 
S  SKP  8 
ID	FLIABCNP0001 
KNApSAcK_ID	C00009508 
NAME	Robustone methyl ether 
CAS_RN	22044-57-1 
FORMULA	C22H18O6 
EXACTMASS	378.110338308 
AVERAGEMASS	378.37472 
SMILES	c(O5)(c4OC5)cc(cc4)C(=C1)C(c(c2OC)c(cc(O3)c(C=CC3(C)C)2)O1)=O 
M  END