1.0 2019-10-15 23:08:16 UTC 2019-10-15 23:08:17 UTC FDB093698 Enterolactone 3''-sulfate C18H18O7S 378.4 378.077324094 (3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid (3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid [H][C@@]1(CC2=CC(OS(O)(=O)=O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O)=CC=C1 InChI=1S/C18H18O7S/c19-15-5-1-3-13(8-15)10-17-14(11-24-18(17)20)7-12-4-2-6-16(9-12)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m1/s1 SPRPHXPXKOEYDB-PBHICJAKSA-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 Carbonyl compounds Carboxylic acid esters Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Phenylsulfates Sulfuric acid monoesters Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic heteromonocyclic compound Arylsulfate Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dibenzylbutyrolactone Gamma butyrolactone Hydrocarbon derivative Lactone Lignan lactone Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenoxy compound Phenylsulfate Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Tetrahydrofuran logp 0.49 ALOGPS logs -3.83 ALOGPS solubility 5.60e-02 g/l ALOGPS logp 3.13 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic -6 ChemAxon iupac (3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}phenyl)oxidanesulfonic acid ChemAxon average_mass 378.4 ChemAxon mono_mass 378.077324094 ChemAxon smiles [H][C@@]1(CC2=CC(OS(O)(=O)=O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O)=CC=C1 ChemAxon formula C18H18O7S ChemAxon inchi InChI=1S/C18H18O7S/c19-15-5-1-3-13(8-15)10-17-14(11-24-18(17)20)7-12-4-2-6-16(9-12)25-26(21,22)23/h1-6,8-9,14,17,19H,7,10-11H2,(H,21,22,23)/t14-,17+/m1/s1 ChemAxon inchikey SPRPHXPXKOEYDB-PBHICJAKSA-N ChemAxon polar_surface_area 110.13 ChemAxon refractivity 92.7 ChemAxon polarizability 36.22 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 160694 Specdb::MsMs 2340519 Specdb::MsMs 2340520 Specdb::MsMs 2340521 Specdb::MsMs 2625392 Specdb::MsMs 2625393 Specdb::MsMs 2625394