1.0 2010-04-08 22:15:06 UTC 2019-11-26 03:19:07 UTC FDB020556 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al Constituent of Salvia sclarea (clary sage). 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al is found in tea, alcoholic beverages, and herbs and spices. 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al C20H26O3 314.4186 314.188194698 6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde 6-hydroxy-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3 WWTJTTLCNJCBCJ-UHFFFAOYSA-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 Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Aldehydes Aryl alkyl ketones Hydrocarbon derivatives Hydrophenanthrenes Organic oxides Tetralins 1-hydroxy-2-unsubstituted benzenoid Abietane diterpenoid Aldehyde Aromatic homopolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Carbonyl group Diterpenoid Hydrocarbon derivative Hydrophenanthrene Ketone Organic oxide Organic oxygen compound Organooxygen compound Phenanthrene Tetralin logp 4.45 ALOGPS logs -4.47 ALOGPS solubility 1.07e-02 g/l ALOGPS logp 4.14 ChemAxon pka_strongest_acidic 8.19 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde ChemAxon average_mass 314.4186 ChemAxon mono_mass 314.188194698 ChemAxon smiles CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O ChemAxon formula C20H26O3 ChemAxon inchi InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3 ChemAxon inchikey WWTJTTLCNJCBCJ-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 91.29 ChemAxon polarizability 35.91 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21970 Specdb::CMs 46941 Specdb::CMs 167479 Specdb::MsMs 314809 Specdb::MsMs 314810 Specdb::MsMs 314811 Specdb::MsMs 360622 Specdb::MsMs 360623 Specdb::MsMs 360624 Specdb::MsMs 2810156 Specdb::MsMs 2810157 Specdb::MsMs 2810158 Specdb::MsMs 2894924 Specdb::MsMs 2894925 Specdb::MsMs 2894926 HMDB40746 #<Reference:0x000055ce32592a58> Alcoholic beverages Unknown generic Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442