1.0 2010-04-08 22:07:24 UTC 2019-11-26 03:01:24 UTC FDB006998 19-Hydroxyroyleanone 19-hydroxyroyleanone is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. 19-hydroxyroyleanone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 19-hydroxyroyleanone can be found in common sage, which makes 19-hydroxyroyleanone a potential biomarker for the consumption of this food product. HYDROXY-ROYLEANONE C20H28O4 332.4339 332.198759384 (4bS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione (4bS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-2-isopropyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1=O InChI=1S/C20H28O4/c1-11(2)14-16(22)12-6-7-13-19(3,10-21)8-5-9-20(13,4)15(12)18(24)17(14)23/h11,13,21,23H,5-10H2,1-4H3/t13-,19+,20-/m0/s1 DXYPTVWSUNHLCG-SVIJTADQSA-N belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic homopolycyclic compounds Enols Hydrocarbon derivatives Hydrophenanthrenes Ketones Organic oxides Primary alcohols Vinylogous acids Abietane diterpenoid Alcohol Aliphatic homopolycyclic compound Carbonyl group Diterpenoid Enol Hydrocarbon derivative Hydrophenanthrene Ketone Organic oxide Organic oxygen compound Organooxygen compound Phenanthrene Primary alcohol Vinylogous acid logp 2.63 ALOGPS logs -3.72 ALOGPS solubility 6.30e-02 g/l ALOGPS logp 3.45 ChemAxon pka_strongest_acidic 8.67 ChemAxon pka_strongest_basic -1.2 ChemAxon iupac (4bS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione ChemAxon average_mass 332.4339 ChemAxon mono_mass 332.198759384 ChemAxon smiles CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1=O ChemAxon formula C20H28O4 ChemAxon inchi InChI=1S/C20H28O4/c1-11(2)14-16(22)12-6-7-13-19(3,10-21)8-5-9-20(13,4)15(12)18(24)17(14)23/h11,13,21,23H,5-10H2,1-4H3/t13-,19+,20-/m0/s1 ChemAxon inchikey DXYPTVWSUNHLCG-SVIJTADQSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 94.39 ChemAxon polarizability 37.26 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 71220 Specdb::MsMs 71221 Specdb::MsMs 71222 Specdb::MsMs 129855 Specdb::MsMs 129856 Specdb::MsMs 129857 Specdb::MsMs 3603521 Specdb::MsMs 3603522 Specdb::MsMs 3603523 Specdb::MsMs 3603524 Specdb::MsMs 3603525 Specdb::MsMs 3603526 Common sage Type 1 specific Salvia officinalis 38868