Marvin  02151211222D          

 11 12  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  2 11  2  0  0  0  0
  1  3  1  0  0  0  0
  3  7  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
M  END
> <ID>
CHEBI:36612

> <NAME>
(1R,4S)-fenchone

> <DEFINITION>
A fenchone that has (1R,4S)-stereochemistry. It is a constituent of the essential oils obtained from fennel.

> <STAR>
3

> <SYNONYM>
(1R,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one; (1R,4S)-(-)-fenchone; (1R)-fenchone; (1R)-(-)-fenchone; (-)-fenchone

> <IUPAC_NAME>
(1R,4S)-fenchan-2-one

> <FORMULA>
C10H16O

> <MASS>
152.23340

> <MONOISOTOPIC_MASS>
152.12012

> <CHARGE>
0

> <SMILES>
CC1(C)[C@H]2CC[C@](C)(C2)C1=O

> <INCHI>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1

> <INCHIKEY>
LHXDLQBQYFFVNW-OIBJUYFYSA-N

> <CAS_REGISTRY_NUMBER>
7787-20-4

> <REAXYS_REGISTRY_NUMBER>
2042710

> <CHEMIDPLUS>
7787-20-4

> <KEGG_COMPOUND_ACCESSION>
C09859

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0102120031

> <PUBMED_CITATION>
24502057

$$$$