Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103670002
Common NameLaurencenone A
Systematic Name3β-bromo-2α-chloro-7-chamigren-9-one
Synonyms-
Exact Mass
332.0543 (neutral)    Calculate m/z:
FormulaC15H22BrClO
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Chamigrane sesquiterpenoids [PR010367]
PubChem CID42608180
InChIKeyBFXIVAVXVMGWII-CNSWMUILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22BrClO/c1-10-7-12(18)9-13(3,4)14(10)5-6-15(16,17)11(2)8-14/h7,11H,
5-6,8-9H2,1-4H3/t11?,14-,15-/m0/s1
SMILESC1C(=O)CC(C)(C)[C@]2(CC[C@@](Cl)(Br)C(C)C2)C=1C
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms18Rings2Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
281.34Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP5.35Molar
Refractivity
80.63