1.0 2019-10-15 23:07:23 UTC 2019-10-15 23:07:23 UTC FDB093694 Enterodiol sulfate C18H22O7S 382.43 382.108624222 {3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid {3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid [H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1 InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1 QFWYXPNNPTWNSP-HOTGVXAUSA-N belongs to the class of organic compounds known as dibenzylbutanediol lignans. These are lignan compounds containing a 2,3-dibenzylbutane-1,4-diol moiety. Dibenzylbutanediol lignans Organic compounds Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Organic oxides Phenoxy compounds Phenylsulfates Primary alcohols Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Arylsulfate Benzenoid Dibenzylbutanediol Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenol Phenoxy compound Phenylsulfate Primary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.21 ALOGPS logs -3.31 ALOGPS solubility 1.85e-01 g/l ALOGPS logp 0.49 ChemAxon pka_strongest_acidic -1.8 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac {3-[(2R,3R)-4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]phenyl}oxidanesulfonic acid ChemAxon average_mass 382.43 ChemAxon mono_mass 382.108624222 ChemAxon smiles [H][C@@](CO)(CC1=CC(O)=CC=C1)[C@]([H])(CO)CC1=CC(OS(O)(=O)=O)=CC=C1 ChemAxon formula C18H22O7S ChemAxon inchi InChI=1S/C18H22O7S/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(10-14)25-26(22,23)24/h1-6,9-10,15-16,19-21H,7-8,11-12H2,(H,22,23,24)/t15-,16-/m0/s1 ChemAxon inchikey QFWYXPNNPTWNSP-HOTGVXAUSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 96.35 ChemAxon polarizability 37.35 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 133988 Specdb::CMs 141722 Specdb::MsMs 2382233 Specdb::MsMs 2382234 Specdb::MsMs 2382235 Specdb::MsMs 2579607 Specdb::MsMs 2579608 Specdb::MsMs 2579609 FOBI:030617