1.0 2010-04-08 22:12:02 UTC 2019-11-26 03:12:11 UTC FDB015767 Dehydrovomifoliol Isolated from rice husks (Oryza sativa L. cv Koshihikari). Dehydrovomifoliol is found in tea, cereals and cereal products, and common grape. (+/-)-6-hydroxy-3-oxo-a-ionone (+/-)-6-hydroxy-3-oxo-alpha-ionone (+/-)-6-hydroxy-3-oxo-α-ionone (6R)-6-hydroxy-3-oxo-alpha-ionone (6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione (6S)-6-hydroxy-3-oxo-alpha-ionone (6S)-dehydrovomifoliol 6-Hydroxy-3-oxo-a-ionone 6-Hydroxy-3-oxo-alpha-ionone 6-Hydroxy-3-oxo-α-ionone 6-Hydroxy-4,7-megastigmadiene-3,9-dione Dehydrovomifoliol C13H18O3 222.2802 222.125594442 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one 6-hydroxy-3-oxo-α-ionone 15764-81-5 CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ JJRYPZMXNLLZFH-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 Cyclohexenones Enones Hydrocarbon derivatives Organic oxides Tertiary alcohols Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic ketone Cyclofarsesane sesquiterpenoid Cyclohexenone Enone Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid Tertiary alcohol enone fenchane monoterpenoid logp 1.41 ALOGPS logs -2.60 ALOGPS solubility 5.53e-01 g/l ALOGPS logp 1.65 ChemAxon pka_strongest_acidic 13.37 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one ChemAxon average_mass 222.2802 ChemAxon mono_mass 222.125594442 ChemAxon smiles CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C ChemAxon formula C13H18O3 ChemAxon inchi InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ ChemAxon inchikey JJRYPZMXNLLZFH-AATRIKPKSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 63.93 ChemAxon polarizability 24.12 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21218 Specdb::CMs 45053 Specdb::CMs 146063 Specdb::MsMs 62592 Specdb::MsMs 62593 Specdb::MsMs 62594 Specdb::MsMs 119346 Specdb::MsMs 119347 Specdb::MsMs 119348 Specdb::MsMs 3048851 Specdb::MsMs 3048852 Specdb::MsMs 3048853 Specdb::MsMs 3118696 Specdb::MsMs 3118697 Specdb::MsMs 3118698 HMDB36819 4372 #<Reference:0x000055ce325b71c8> Black tea Type 1 Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Common grape Type 1 specific Vitis vinifera 29760 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442