Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR01070304
Common Nametrans-β-damascenone
Systematic Name1-[2,6,6-Trimethyl-1,3-cyclohexadien-1-yl]-2E-buten-1-one
Synonyms-
Exact Mass
190.1358 (neutral)    Calculate m/z:
FormulaC13H18O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC40 isoprenoids (tetraterpenes) [PR0107]
PubChem CID5366074
HMDB IDHMDB0013804
InChIKeyPOIARNZEYGURDG-FNORWQNLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
SMILESC1C=CC(C)=C(C(/C=C/C)=O)C1(C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings1Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
219.33Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.43Molar
Refractivity
60.06