1.0 2012-01-13 17:26:11 UTC 2015-07-21 07:01:34 UTC FDB029864 6-Hydroxyenterodiol A polyphenol metabolite detected in biological fluids [PhenolExplorer] C18H22O5 318.3643 318.146723814 2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,4-diol 2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,4-diol OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC(O)=CC=C1O InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)7-12)15(11-20)8-13-9-17(22)4-5-18(13)23/h1-5,7,9,14-15,19-23H,6,8,10-11H2 IIIPQSPGJDLZTP-UHFFFAOYSA-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 Benzene and substituted derivatives Hydrocarbon derivatives Hydroquinones Prenylated hydroquinones Primary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Benzenoid Dibenzylbutanediol Hydrocarbon derivative Hydroquinone Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol Prenylbenzoquinol Primary alcohol logp 1.30 ALOGPS logs -3.77 ALOGPS solubility 5.42e-02 g/l ALOGPS logp 2.34 ChemAxon pka_strongest_acidic 9.65 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,4-diol ChemAxon average_mass 318.3643 ChemAxon mono_mass 318.146723814 ChemAxon smiles OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC(O)=CC=C1O ChemAxon formula C18H22O5 ChemAxon inchi InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)7-12)15(11-20)8-13-9-17(22)4-5-18(13)23/h1-5,7,9,14-15,19-23H,6,8,10-11H2 ChemAxon inchikey IIIPQSPGJDLZTP-UHFFFAOYSA-N ChemAxon polar_surface_area 101.15 ChemAxon refractivity 88.34 ChemAxon polarizability 33.43 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10441 Specdb::CMs 47482 Specdb::CMs 130556 Specdb::CMs 138290 Specdb::MsMs 289027 Specdb::MsMs 289028 Specdb::MsMs 289029 Specdb::MsMs 328330 Specdb::MsMs 328331 Specdb::MsMs 328332 Specdb::MsMs 2796740 Specdb::MsMs 2796741 Specdb::MsMs 2796742 Specdb::MsMs 2881406 Specdb::MsMs 2881407 Specdb::MsMs 2881408 HMDB41699 #<Reference:0x000055ce32f2cca8>