Mol:FLND2ANS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 23  0  0  0  0  0  0  0  0999 V2000 
   -0.9335    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3772    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1789    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1789    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7556    0.4484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    1.3323    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3323    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7556    1.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9335    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3772    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7556   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2027   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2027   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7556   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3085   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3085   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3888    0.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3888    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3174   -1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0319   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2908    2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7908    2.9320    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  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  1  0  0  0 
  6  7  2  0  0  0  0 
  8  3  2  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  4  2  0  0  0  0 
  5 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 
  9 17  2  0  0  0  0 
  5 18  1  6  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22   -1.2908     2.066 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20    0.3174   -1.6535 
S  SKP  8 
ID	FLND2ANS0002 
KNApSAcK_ID	C00010254 
NAME	(S)-4,4'-Dimethoxydalbergione 
CAS_RN	464-87-1 
FORMULA	C17H16O4 
EXACTMASS	284.104859 
AVERAGEMASS	284.30654 
SMILES	COc(c2)ccc(c2)[C@@]([H])(C=C)c(c1)c(=O)cc(OC)c(=O)1 
M  END