1.0 2010-04-08 22:07:33 UTC 2019-11-26 03:01:36 UTC FDB007324 8-Demethylthymonin 8-demethylthymonin is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 8-demethylthymonin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 8-demethylthymonin can be found in common thyme, which makes 8-demethylthymonin a potential biomarker for the consumption of this food product. C17H16O8 348.3041 348.084517488 5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C(O)=C(OC)C(O)=C2O InChI=1S/C17H16O8/c1-23-11-5-7(3-4-8(11)18)10-6-9(19)12-13(20)14(21)17(24-2)15(22)16(12)25-10/h3-5,10,18,20-22H,6H2,1-2H3 YKXZTXWDLQVGGK-UHFFFAOYSA-N belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 7-O-methylated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 6-hydroxyflavonoids 8-hydroxyflavonoids Alkyl aryl ethers Anisoles Aryl alkyl ketones Chromones Flavanones Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Polyols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 6-hydroxyflavonoid 7-methoxyflavonoid-skeleton 8-hydroxyflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Chromane Chromone Ether Flavan Flavanone Hydrocarbon derivative Hydroxyflavonoid Ketone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Polyol Vinylogous acid logp 2.35 ALOGPS logs -3.22 ALOGPS solubility 2.09e-01 g/l ALOGPS logp 2.22 ChemAxon pka_strongest_acidic 9.26 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 348.3041 ChemAxon mono_mass 348.084517488 ChemAxon smiles COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C(O)=C(OC)C(O)=C2O ChemAxon formula C17H16O8 ChemAxon inchi InChI=1S/C17H16O8/c1-23-11-5-7(3-4-8(11)18)10-6-9(19)12-13(20)14(21)17(24-2)15(22)16(12)25-10/h3-5,10,18,20-22H,6H2,1-2H3 ChemAxon inchikey YKXZTXWDLQVGGK-UHFFFAOYSA-N ChemAxon polar_surface_area 125.68 ChemAxon refractivity 86.2 ChemAxon polarizability 34.11 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73896 Specdb::MsMs 73897 Specdb::MsMs 73898 Specdb::MsMs 133152 Specdb::MsMs 133153 Specdb::MsMs 133154 Specdb::MsMs 3603923 Specdb::MsMs 3603924 Specdb::MsMs 3603925 Common thyme Type 1 specific Thymus vulgaris 49992