1.0 2012-01-13 17:26:05 UTC 2015-07-21 07:01:27 UTC FDB029843 4-Hydroxyenterolactone A polyphenol metabolite detected in biological fluids [PhenolExplorer] C18H18O5 314.3325 314.115423686 (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one OC1=CC=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=C(O)C=C2)=C1 InChI=1S/C18H18O5/c19-14-3-1-2-11(7-14)6-13-10-23-18(22)15(13)8-12-4-5-16(20)17(21)9-12/h1-5,7,9,13,15,19-21H,6,8,10H2/t13-,15+/m0/s1 NFWHNQANQSCHGT-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 2.69 ALOGPS logs -4.12 ALOGPS solubility 2.37e-02 g/l ALOGPS logp 3.3 ChemAxon pka_strongest_acidic 9.07 ChemAxon pka_strongest_basic -6 ChemAxon iupac (3R,4R)-3-[(3,4-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=CC(O)=C(O)C=C2)=C1 ChemAxon formula C18H18O5 ChemAxon inchi InChI=1S/C18H18O5/c19-14-3-1-2-11(7-14)6-13-10-23-18(22)15(13)8-12-4-5-16(20)17(21)9-12/h1-5,7,9,13,15,19-21H,6,8,10H2/t13-,15+/m0/s1 ChemAxon inchikey NFWHNQANQSCHGT-DZGCQCFKSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 84.69 ChemAxon polarizability 32.52 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24866 Specdb::CMs 47465 Specdb::CMs 167912 Specdb::MsMs 321115 Specdb::MsMs 321116 Specdb::MsMs 321117 Specdb::MsMs 368650 Specdb::MsMs 368651 Specdb::MsMs 368652 Specdb::MsMs 2842554 Specdb::MsMs 2842555 Specdb::MsMs 2842556 Specdb::MsMs 2866773 Specdb::MsMs 2866774 Specdb::MsMs 2866775 HMDB41682 #<Reference:0x000055ce3361a3f8>