1.0 2010-04-08 22:13:32 UTC 2019-11-26 03:15:46 UTC FDB018147 (3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one Constituent of New Zealand thyme honey (Thymus vulgaris). (3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one is found in herbs and spices. C13H22O4 242.3114 242.151809192 (3E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (3E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one CC(=O)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O InChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+ QASOACWKTAXFSE-AATRIKPKSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Acryloyl compounds Cyclitols and derivatives Cyclohexanols Enones Hydrocarbon derivatives Ketones Organic oxides Polyols Tertiary alcohols Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic alcohol Cyclitol or derivatives Cyclofarsesane sesquiterpenoid Cyclohexanol Enone Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Sesquiterpenoid Tertiary alcohol logp 0.58 ALOGPS logs -1.57 ALOGPS solubility 6.46e+00 g/l ALOGPS melting_point Mp 68-69° logp 0.18 ChemAxon pka_strongest_acidic 12.88 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (3E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one ChemAxon average_mass 242.3114 ChemAxon mono_mass 242.151809192 ChemAxon smiles CC(=O)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O ChemAxon formula C13H22O4 ChemAxon inchi InChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+ ChemAxon inchikey QASOACWKTAXFSE-AATRIKPKSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 65.69 ChemAxon polarizability 26.24 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15978 Specdb::CMs 46018 Specdb::CMs 166312 Specdb::MsMs 42642 Specdb::MsMs 42643 Specdb::MsMs 42644 Specdb::MsMs 166473 Specdb::MsMs 166474 Specdb::MsMs 166475 Specdb::MsMs 2665954 Specdb::MsMs 2665955 Specdb::MsMs 2665956 Specdb::MsMs 3012518 Specdb::MsMs 3012519 Specdb::MsMs 3012520 Specdb::NmrOneD 28922 Specdb::NmrOneD 28923 Specdb::NmrOneD 28924 Specdb::NmrOneD 28925 Specdb::NmrOneD 28926 Specdb::NmrOneD 28927 Specdb::NmrOneD 28928 Specdb::NmrOneD 28929 Specdb::NmrOneD 28930 Specdb::NmrOneD 28931 Specdb::NmrOneD 28932 Specdb::NmrOneD 28933 Specdb::NmrOneD 28934 Specdb::NmrOneD 28935 Specdb::NmrOneD 28936 Specdb::NmrOneD 28937 Specdb::NmrOneD 28938 Specdb::NmrOneD 28939 Specdb::NmrOneD 28940 Specdb::NmrOneD 28941 HMDB38736 #<Reference:0x000055ce31fbf9a0> Herbs and Spices Unknown generic