Mol:FL4DCBNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -2.2817   -0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7608   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2399   -0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2399    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7608    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2817    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7190   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1981   -0.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.1981    0.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.7190    0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3222    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7190   -1.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8566    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3910    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3910    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8566    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3222    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2332   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7608   -1.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9244    1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6389    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6389    0.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1388    1.6234    0.0000 C   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 
  3  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  4  1  0  0  0  0 
  9 11  1  6  0  0  0 
  7 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
  8 18  1  1  0  0  0 
  2 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  6 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24   -2.6389    0.7573 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22    1.9244     1.364 
S  SKP  8 
ID	FL4DCBNS0001 
KNApSAcK_ID	C00008559 
NAME	Aromadendrin 7,4'-dimethyl ether 
CAS_RN	41515-76-8 
FORMULA	C17H16O6 
EXACTMASS	316.094688244 
AVERAGEMASS	316.30534 
SMILES	COc(c3)ccc(c3)[C@@H](O1)[C@@H](O)C(=O)c(c(O)2)c(cc(OC)c2)1 
M  END