1.02010-04-08 22:05:10 UTC2020-02-24 19:10:23 UTCFDB001943AdhumuloneConstituent of hops. Adhumulone is found in tea and alcoholic beverages.C21H30O5362.4599362.209324072,5-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione2,5-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione28374-89-2CCC(C)C(=O)C1=C(O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=OInChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,23,26H,7,9,11H2,1-6H3VISQWZWNDCYFMY-UHFFFAOYSA-N belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively.M-benzoquinonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic homomonocyclic compoundsAcyloinsCyclohexenonesEnolsHydrocarbon derivativesOrganic oxidesTertiary alcoholsVinylogous acidsAcyloinAlcoholAliphatic homomonocyclic compoundCyclohexenoneEnolHydrocarbon derivativeM-benzoquinoneOrganic oxideTertiary alcoholVinylogous acidlogp2.58logs-3.72solubility6.85e-02 g/llogp4.52pka_strongest_acidic2.38pka_strongest_basic-4.5iupac2,5-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dioneaverage_mass362.4599mono_mass362.20932407smilesCCC(C)C(=O)C1=C(O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=OformulaC21H30O5inchiInChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,23,26H,7,9,11H2,1-6H3inchikeyVISQWZWNDCYFMY-UHFFFAOYSA-Npolar_surface_area91.67refractivity104.31polarizability40.58rotatable_bond_count7acceptor_count5donor_count2physiological_charge-1formal_charge0Specdb::CMs23800Specdb::CMs41774Specdb::CMs161477Specdb::MsMs79299Specdb::MsMs79300Specdb::MsMs79301Specdb::MsMs139857Specdb::MsMs139858Specdb::MsMs139859Specdb::MsMs3059053Specdb::MsMs3059054Specdb::MsMs3059055Specdb::MsMs3108567Specdb::MsMs3108568Specdb::MsMs3108569HMDB30138#<Reference:0x0000555674fe5248>Alcoholic beveragesUnknowngenericBeerType 2specific0.00.00.0mg/100 gBlack teaType 1Green teaType 1Herbal teaType 1Red teaType 1TeaType 1specificCamellia sinensis4442bitter