Mol:FLIAADNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -2.0045    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0045    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8919    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8919    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3356    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2207    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2207    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3356    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7768    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7768   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9664   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9664    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3716    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3356   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4482   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5606   -0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5606    1.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9542   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687   -1.4494    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 
  3 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1 OCH3 
M  SBV   1 23   -6.3365    3.3698 
S  SKP  8 
ID	FLIAADNS0001 
KNApSAcK_ID	C00009458 
NAME	3'-O-Methylorobol 
CAS_RN	36190-95-1 
FORMULA	C16H12O6 
EXACTMASS	300.063388116 
AVERAGEMASS	300.26288 
SMILES	COc(c(O)3)cc(cc3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c1 
M  END