1.0 2010-04-08 22:07:23 UTC 2019-11-26 03:01:24 UTC FDB006989 Carnosic acid 12-methyl ether Carnosic acid 12-methyl ether is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Carnosic acid 12-methyl ether is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Carnosic acid 12-methyl ether can be found in common sage, which makes carnosic acid 12-methyl ether a potential biomarker for the consumption of this food product. C21H30O4 346.4605 346.214409448 5-hydroxy-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4-carboxylic acid 5-hydroxy-7-isopropyl-6-methoxy-1,1-dimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-4-carboxylic acid COC1=C(O)C2=C(CCC3C2C(CCC3(C)C)C(O)=O)C=C1C(C)C InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)18(22)19(14)25-5)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24) LGAMCBOKOMIWEL-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-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydrophenanthrenes Monocarboxylic acids and derivatives Organic oxides Tetralins 1-hydroxy-4-unsubstituted benzenoid Abietane diterpenoid Alkyl aryl ether Anisole Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Diterpenoid Ether Hydrocarbon derivative Hydrophenanthrene Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Phenanthrene Tetralin logp 4.16 ALOGPS logs -4.16 ALOGPS solubility 2.41e-02 g/l ALOGPS logp 5.02 ChemAxon pka_strongest_acidic 4.46 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 5-hydroxy-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4-carboxylic acid ChemAxon average_mass 346.4605 ChemAxon mono_mass 346.214409448 ChemAxon smiles COC1=C(O)C2=C(CCC3C2C(CCC3(C)C)C(O)=O)C=C1C(C)C ChemAxon formula C21H30O4 ChemAxon inchi InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)18(22)19(14)25-5)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24) ChemAxon inchikey LGAMCBOKOMIWEL-UHFFFAOYSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 97.94 ChemAxon polarizability 39.44 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47799 Specdb::MsMs 47800 Specdb::MsMs 47801 Specdb::MsMs 163884 Specdb::MsMs 163885 Specdb::MsMs 163886 Specdb::MsMs 3603509 Specdb::MsMs 3603510 Specdb::MsMs 3603511 Specdb::MsMs 3603512 Specdb::MsMs 3603513 Specdb::MsMs 3603514 Common sage Type 1 specific Salvia officinalis 38868