1.0 2012-01-13 17:25:54 UTC 2025-11-19 02:59:10 UTC FDB029805 2-Hydroxyenterolactone A polyphenol metabolite detected in biological fluids [PhenolExplorer] C18H18O5 314.3325 314.115423686 (3R,4R)-3-[(2,3-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one (3R,4R)-3-[(2,3-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one OC1=CC=CC(C[C@H]2COC(=O)[C@@H]2CC2=C(O)C(O)=CC=C2)=C1 InChI=1S/C18H18O5/c19-14-5-1-3-11(8-14)7-13-10-23-18(22)15(13)9-12-4-2-6-16(20)17(12)21/h1-6,8,13,15,19-21H,7,9-10H2/t13-,15+/m0/s1 XZCLFXNAFVVPJG-DZGCQCFKSA-N belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Dibenzylbutyrolactone lignans Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Catechols Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Dibenzylbutyrolactone Gamma butyrolactone Hydrocarbon derivative Lactone Lignan lactone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Tetrahydrofuran logp 2.58 ALOGPS logs -4.03 ALOGPS solubility 2.94e-02 g/l ALOGPS logp 3.3 ChemAxon pka_strongest_acidic 9.03 ChemAxon pka_strongest_basic -6 ChemAxon iupac (3R,4R)-3-[(2,3-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one ChemAxon average_mass 314.3325 ChemAxon mono_mass 314.115423686 ChemAxon smiles OC1=CC=CC(C[C@H]2COC(=O)[C@@H]2CC2=C(O)C(O)=CC=C2)=C1 ChemAxon formula C18H18O5 ChemAxon inchi InChI=1S/C18H18O5/c19-14-5-1-3-11(8-14)7-13-10-23-18(22)15(13)9-12-4-2-6-16(20)17(12)21/h1-6,8,13,15,19-21H,7,9-10H2/t13-,15+/m0/s1 ChemAxon inchikey XZCLFXNAFVVPJG-DZGCQCFKSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 84.69 ChemAxon polarizability 32.35 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10419 Specdb::CMs 47434 Specdb::CMs 155390 Specdb::MsMs 288982 Specdb::MsMs 288983 Specdb::MsMs 288984 Specdb::MsMs 328276 Specdb::MsMs 328277 Specdb::MsMs 328278 Specdb::MsMs 2320727 Specdb::MsMs 2320728 Specdb::MsMs 2320729 Specdb::MsMs 2613949 Specdb::MsMs 2613950 Specdb::MsMs 2613951 HMDB41650 #<Reference:0x000055ce32407990>