LMPR0102120039
  LIPID_MAPS_STRUCTURE_DATABASE

 12 13  0  0  0  0  0  0  0  0999 V2000
    6.4991    7.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7145    7.0954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4991    6.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9840    6.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    6.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0000    6.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541    8.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    6.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    5.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    7.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  6  0  0  0
  1  2  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
  2  5  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
> <LM_ID>
LMPR0102120039

> <COMMON_NAME>
(+)-beta-thujone

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

> <FORMULA>
C10H16O

> <MASS>
152.12

> <CATEGORY>
Prenol Lipids [PR]

> <MAIN_CLASS>
Isoprenoids [PR01]

> <SUB_CLASS>
C10 isoprenoids (monoterpenes) [PR0102]

> <CLASS_LEVEL4>
Bicyclic monoterpenoids [PR010212]

> <SYNONYMS>
(+)-3-thujone;(+)-isothujone;(1S,4S,5R)-(+)-3-thujanone;(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one;[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one; beta-thujone; d-beta-thujone; d-isothujone; trans-thujone

> <INCHI_KEY>
USMNOWBWPHYOEA-XKSSXDPKSA-N

> <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-/m0/s1

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0036113

> <CHEBI_ID>
50045

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
91456

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
-

> <CITATION>
-

$$$$