Marvin  07021310522D          

 25 27  0  0  0  0            999 V2000
   16.5398   -0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2525    0.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5398    1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8298    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1186    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4044    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058   -0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1176   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9651    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6794    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3953    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6792    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9662    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1186   -1.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6894    1.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5398   -1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1139    2.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8284    2.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5441    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2586    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9744    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2573    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
  5  1  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3 11  1  6  0  0  0
  7  8  2  0  0  0  0
 10 17  1  0  0  0  0
  2  3  1  0  0  0  0
  8 18  1  0  0  0  0
  8  9  1  0  0  0  0
  1 19  2  0  0  0  0
  3  4  1  0  0  0  0
 14 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
 10  5  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6  4  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <ID>
CHEBI:66460

> <NAME>
selinone

> <DEFINITION>
A dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity.

> <STAR>
3

> <SYNONYM>
archangelone; 5,7-dihydroxy-4'-prenyloxyflavanone; 4'-O-prenylnaringenin

> <IUPAC_NAME>
(2S)-5,7-dihydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2,3-dihydro-4H-chromen-4-one

> <FORMULA>
C20H20O5

> <MASS>
340.36980

> <MONOISOTOPIC_MASS>
340.13107

> <CHARGE>
0

> <SMILES>
CC(C)=CCOc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1

> <INCHI>
InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3/t18-/m0/s1

> <INCHIKEY>
GYSDUVRPSWKYDJ-SFHVURJKSA-N

> <CAS_REGISTRY_NUMBER>
14117-54-5

> <REAXYS_REGISTRY_NUMBER>
20282948

> <CHEMIDPLUS>
14117-54-5

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12140278

> <PUBMED_CITATION>
17518107

$$$$