Marvin  05230809012D          

 12 13  0  0  1  0            999 V2000
    0.7846    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  1  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  8  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <ID>
CHEBI:9577

> <NAME>
(-)-alpha-thujone

> <DEFINITION>
The (1S,4R,5R)-stereoisomer of α-thujone.

> <STAR>
3

> <SYNONYM>
Thujone; Thujon; l-thujone; alpha-thujone; [1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one; (1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one; (1S,4R,5R)-(-)-3-thujanone; (-)-3-thujanone

> <IUPAC_NAME>
(1S,4R,5R)-thujan-3-one; (1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one

> <FORMULA>
C10H16O

> <MASS>
152.23344

> <MONOISOTOPIC_MASS>
152.12012

> <CHARGE>
0

> <SMILES>
[H][C@]12C[C@]1(CC(=O)[C@@H]2C)C(C)C

> <INCHI>
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1

> <INCHIKEY>
USMNOWBWPHYOEA-MRTMQBJTSA-N

> <CAS_REGISTRY_NUMBER>
546-80-5

> <REAXYS_REGISTRY_NUMBER>
4660369

> <CHEMIDPLUS>
546-80-5

> <KEGG_COMPOUND_ACCESSION>
C09906

> <KNAPSACK_ACCESSION>
C00003064

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0102120019

> <METACYC_ACCESSION>
CPD-14067

> <NIST_CHEMISTRY_WEBBOOK>
546-80-5

> <PUBMED_CITATION>
17260254; 24486357

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