1.02010-04-08 22:10:49 UTC2019-11-26 03:08:44 UTCFDB013625AcolamoneConstituent of Acorus calamus (sweet flag). Acolamone is found in herbs and spices and root vegetables.[2S-(2alpha,4aalpha,8abeta)]-Octahydro-4a-methyl-8-methylene-2-(1-methylethyl)-1(2H)-naphthalenone4(15)-Eudesmen-6-one4(15)-Selinen-6-oneAcolamoneC15H24O220.3505220.18271539(2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-one(2S,4aR,8aS)-2-isopropyl-4a-methyl-8-methylidene-hexahydro-2H-naphthalen-1-one39012-14-1[H][C@]12C(=C)CCC[C@]1(C)CC[C@@H](C(C)C)C2=OInChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1TYQALBNCJWAILN-GZBFAFLISA-N belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsSesquiterpenoidsAliphatic homopolycyclic compoundsHydrocarbon derivativesKetonesOrganic oxidesAliphatic homopolycyclic compoundCarbonyl groupEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoidHydrocarbon derivativeKetoneOrganic oxideOrganic oxygen compoundOrganooxygen compoundlogp3.62logs-4.39solubility8.90e-03 g/llogp4.26pka_strongest_acidic18.45pka_strongest_basic-7.6iupac(2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-oneaverage_mass220.3505mono_mass220.18271539smiles[H][C@]12C(=C)CCC[C@]1(C)CC[C@@H](C(C)C)C2=OformulaC15H24OinchiInChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1inchikeyTYQALBNCJWAILN-GZBFAFLISA-Npolar_surface_area17.07refractivity67.3polarizability26.89rotatable_bond_count1acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::CMs20462Specdb::CMs154328Specdb::MsMs52116Specdb::MsMs52117Specdb::MsMs52118Specdb::MsMs113475Specdb::MsMs113476Specdb::MsMs113477Specdb::MsMs2770586Specdb::MsMs2770587Specdb::MsMs2770588Specdb::MsMs2908896Specdb::MsMs2908897Specdb::MsMs2908898HMDB35020#<Reference:0x0000555675df5ea0>Herbs and SpicesUnknowngenericRoot vegetablesUnknowngeneric