Structure Database (LMSD)

O H
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
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
LM ID
LMPR0102120039
Formula
C10H16O
Exact Mass
Calculate m/z
152.120115
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Bicyclic monoterpenoids [PR010212]

String Representations

InChiKey (Click to copy)
USMNOWBWPHYOEA-XKSSXDPKSA-N
InChi (Click to copy)
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 (Click to copy)
[C@H]1(C(=O)C[C@]2(C(C)C)C[C@]12[H])C

References

Other Databases

HMDB ID
HMDB0036113
CHEBI ID
50045
PubChem CID
91456

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 2
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 162.99
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.26
Molar Refractivity 44.17

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Created at
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Updated at
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