Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103860001
Common Name(-)-Thujopsene
Systematic Name-
Synonyms-
Exact Mass
204.1878 (neutral)    Calculate m/z:
FormulaC15H24
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Thujopsane sesquiterpenoids [PR010386]
PubChem CID442402
InChIKeyWXQGPFZDVCRBME-QEJZJMRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-
4H3/t12-,14-,15-/m0/s1
SMILESC1C[C@@]2(C)CC=C(C)[C@@H]3C[C@]23C(C)(C)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
228.34Topological Polar
Surface Area
0.00Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
0
 logP4.56Molar
Refractivity
64.65