Mol:FLND2CNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 24  0  0  0  0  0  0  0  0999 V2000 
   -1.1697    1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6134    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0573    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0573    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5195    0.4484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    1.0962    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0962    1.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5195    1.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1697    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6134    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5195   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0335   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0335   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5195   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0724   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0724   -0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6249    0.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1527    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6249   -1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0813   -1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7957   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5269    2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0268    2.9321    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 
 15 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 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  23 
M  SMT   2  OCH3 
M  SVB   2 23   -1.5269     2.066 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21    0.0813   -1.6535 
S  SKP  8 
ID	FLND2CNS0001 
KNApSAcK_ID	C00010257 
NAME	(S)-3'-Hydroxy-4,4'-dimethoxydalbergione 
CAS_RN	41043-22-5 
FORMULA	C17H16O5 
EXACTMASS	300.099773622 
AVERAGEMASS	300.30593999999996 
SMILES	COc(c2)c(O)cc(c2)[C@@]([H])(C=C)c(c1)c(=O)cc(OC)c(=O)1 
M  END