Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103760001
Common Name(+)-Arnicenone
Systematic Name-
Synonyms-
Exact Mass
218.1671 (neutral)    Calculate m/z:
FormulaC15H22O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Isocomane sesquiterpenoids [PR010376]
PubChem CID42608193
InChIKeyRRCHUAUWSLVPRW-PUPMMZHASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H22O/c1-10-8-12(16)14(4)11(2)9-13(3)6-5-7-15(10,13)14/h9-10H,5-8H2,1
-4H3/t10-,13+,14-,15-/m0/s1
SMILES[C@@]123[C@@H](C)CC(=O)[C@]1(C)C(C)=C[C@@]2(C)CCC3
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2002, 19, 650-672.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
234.49Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.74Molar
Refractivity
65.04