1.0 2019-10-15 23:07:46 UTC 2019-10-15 23:07:47 UTC FDB093695 Enterolactone 3'-glucuronide C24H26O10 474.462 474.152597037 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylic acid [H][C@@]1(CC2=CC(O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1 InChI=1S/C24H26O10/c25-15-5-1-3-12(8-15)7-14-11-32-23(31)17(14)10-13-4-2-6-16(9-13)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18+,19+,20-,21+,24-/m1/s1 YIGJPNKBAAZMPC-NBSJFAFNSA-N belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Lignan glycosides Organic compounds Lignans, neolignans and related compounds Lignan glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dibenzylbutyrolactone lignans Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Pyrans Secondary alcohols Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 9,9p-epoxylignan Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dibenzylbutyrolactone Dicarboxylic acid or derivatives Furanoid lignan Gamma butyrolactone Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Lactone Lignan glycoside Lignan lactone Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol Tetrahydrofuran Tetrahydrofuran lignan logp 1.53 ALOGPS logs -3.13 ALOGPS solubility 3.49e-01 g/l ALOGPS logp 1.66 ChemAxon pka_strongest_acidic 3.34 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-{[(3S,4S)-4-[(3-hydroxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}phenoxy)oxane-2-carboxylic acid ChemAxon average_mass 474.462 ChemAxon mono_mass 474.152597037 ChemAxon smiles [H][C@@]1(CC2=CC(O)=CC=C2)COC(=O)[C@@]1([H])CC1=CC(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC=C1 ChemAxon formula C24H26O10 ChemAxon inchi InChI=1S/C24H26O10/c25-15-5-1-3-12(8-15)7-14-11-32-23(31)17(14)10-13-4-2-6-16(9-13)33-24-20(28)18(26)19(27)21(34-24)22(29)30/h1-6,8-9,14,17-21,24-28H,7,10-11H2,(H,29,30)/t14-,17+,18+,19+,20-,21+,24-/m1/s1 ChemAxon inchikey YIGJPNKBAAZMPC-NBSJFAFNSA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 114.72 ChemAxon polarizability 46.36 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 132801 Specdb::CMs 140535 Specdb::MsMs 1448481 Specdb::MsMs 2316761 Specdb::MsMs 2316762 Specdb::MsMs 2316763 Specdb::MsMs 2621807 Specdb::MsMs 2621808 Specdb::MsMs 2621809 FOBI:030613