CDK     1018121544

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.5208   -0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8083   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3792   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0917   -0.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2333   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -0.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9500   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0875    0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9417   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6583   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9500   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6667   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  1  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11  7  1  0  0  0  0 
 12  7  2  0  0  0  0 
 13  3  1  0  0  0  0 
 14 13  1  0  0  0  0 
 15  6  1  0  0  0  0 
  4 16  1  6  0  0  0 
 13 17  1  6  0  0  0 
 18  5  2  0  0  0  0 
 19  5  1  0  0  0  0 
 20 19  2  0  0  0  0 
 21 18  1  0  0  0  0 
 22 20  1  0  0  0  0 
 22 21  2  0  0  0  0 
  6 10  2  0  0  0  0 
M  END
> <ID>
CHEBI:69567

> <NAME>
(3S,5S)-Alpinikatin

> <DEFINITION>
A natural product found in Alpinia katsumadai. 

> <STAR>
2

> <SYNONYM>
(3S,5S)-3,5-dihydroxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene

> <FORMULA>
C19H22O3

> <MASS>
298.37620

> <MONOISOTOPIC_MASS>
298.15689

> <CHARGE>
0

> <SMILES>
O[C@@H](CCc1ccc(O)cc1)C[C@H](O)\C=C\c1ccccc1

> <INCHI>
InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-8,10-12,18-22H,9,13-14H2/b12-8+/t18-,19+/m1/s1

> <INCHIKEY>
AYBIGQXPQKLLGC-MQESYYLESA-N

> <PUBMED_CITATION>
21942765

$$$$