1.0 2012-01-13 17:26:05 UTC 2015-07-21 07:01:26 UTC FDB029842 4-Hydroxyenterodiol A polyphenol metabolite detected in biological fluids [PhenolExplorer] C18H22O5 318.3643 318.146723814 4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol 4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1 InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)8-12)15(11-20)7-13-4-5-17(22)18(23)9-13/h1-5,8-9,14-15,19-23H,6-7,10-11H2 SSJFHTSLUHPBHD-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 Catechols Hydrocarbon derivatives Primary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic homomonocyclic compound Benzenoid Catechol Dibenzylbutanediol Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol Primary alcohol logp 1.44 ALOGPS logs -3.86 ALOGPS solubility 4.36e-02 g/l ALOGPS logp 2.34 ChemAxon pka_strongest_acidic 9.4 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1,2-diol ChemAxon average_mass 318.3643 ChemAxon mono_mass 318.146723814 ChemAxon smiles OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1 ChemAxon formula C18H22O5 ChemAxon inchi InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)8-12)15(11-20)7-13-4-5-17(22)18(23)9-13/h1-5,8-9,14-15,19-23H,6-7,10-11H2 ChemAxon inchikey SSJFHTSLUHPBHD-UHFFFAOYSA-N ChemAxon polar_surface_area 101.15 ChemAxon refractivity 88.34 ChemAxon polarizability 33.6 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 5 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19563 Specdb::CMs 47464 Specdb::CMs 130342 Specdb::CMs 138076 Specdb::MsMs 309523 Specdb::MsMs 309524 Specdb::MsMs 309525 Specdb::MsMs 353986 Specdb::MsMs 353987 Specdb::MsMs 353988 Specdb::MsMs 2399529 Specdb::MsMs 2399530 Specdb::MsMs 2399531 Specdb::MsMs 2536718 Specdb::MsMs 2536719 Specdb::MsMs 2536720 HMDB41681 #<Reference:0x000055ce320a01d0>