Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103660001
Common Name(-)-4-Acoren-3-one
Systematic Name-
Synonyms-
Exact Mass
220.1827 (neutral)    Calculate m/z:
FormulaC15H24O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Acorane sesquiterpenoids [PR010366]
PubChem Compound ID (CID)12480741
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyHBTHUBMUAHAWBC-YDHLFZDLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,
8-9H2,1-4H3/t12-,13-,15-/m0/s1
SMILESCC1=CC[C@@]2(CC1=O)[C@@H](CC[C@@H]2C)C(C)C
StatusActive
ReferencesFraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 2001, 18, 650-673.
Calculated physicochemical properties (?):
 Heavy Atoms16Rings2Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
246.85Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.98Molar
Refractivity
67.16    
logo LIPID MAPS is funded by a Wellcome Trust.