CDK    9/10/12,15:49

 22 23  0  0  0  0  0  0  0  0999 V2000
   21.5500  -10.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5458   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2625  -10.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9750  -10.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9750   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2542   -9.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8375  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1208  -10.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4042  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6917  -10.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2625  -11.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6917   -9.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8375  -11.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2500   -8.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1208   -9.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4042   -9.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5542  -12.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6875   -9.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9750  -10.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9792   -9.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4042   -9.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9792   -8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
  3  1  1  0  0  0  0 
  4  3  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  2  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  8  2  0  0  0  0 
 10  9  1  0  0  0  0 
 11  3  2  0  0  0  0 
 12 16  1  0  0  0  0 
  7 13  1  1  0  0  0 
 14  6  2  0  0  0  0 
 15  8  1  0  0  0  0 
 16 15  2  0  0  0  0 
 17 13  2  0  0  0  0 
 18  5  1  0  0  0  0 
 19 10  1  0  0  0  0 
 20 12  1  0  0  0  0 
 21 18  1  0  0  0  0 
 22 20  1  0  0  0  0 
  6  5  1  0  0  0  0 
 10 12  2  0  0  0  0 
M  END
> <ID>
CHEBI:67394

> <NAME>
S-3'-hydroxy-4,4'-dimethoxydalbergione

> <DEFINITION>
A natural product found in Pterocarpus santalinus. 

> <STAR>
2

> <SYNONYM>
2-[(1S)-1-(3-Hydroxy-4-methoxyphenyl)-2-propen-1-yl]-5-methoxy-1,4-benzoquinone

> <FORMULA>
C17H16O5

> <MASS>
300.30590

> <MONOISOTOPIC_MASS>
300.09977

> <CHARGE>
0

> <SMILES>
COC1=CC(=O)C(=CC1=O)[C@@H](C=C)c1ccc(OC)c(O)c1

> <INCHI>
InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3/t11-/m0/s1

> <INCHIKEY>
BJJFYNLYABNPSS-NSHDSACASA-N

> <PUBMED_CITATION>
21488654

$$$$