1.0 2010-04-08 22:12:13 UTC 2019-11-26 03:12:42 UTC FDB016071 (8R,8'R)-Secoisolariciresinol 9-glucoside Constituent of Pinus sylvestris (Scotch pine), Riesling wine and nettles. (8R,8'R)-Secoisolariciresinol 9-glucoside is found in alcoholic beverages. (8R,8'R)-Secoisolariciresinol 9-glucoside (8R,8'R)-Secoisolariciresinol 9-O-b-D-glucopyranoside C26H36O11 524.5574 524.225761994 2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 63320-67-2 COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3 DRLPXFRWJUZTMG-UHFFFAOYSA-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 Acetals Alkyl aryl ethers Alkyl glycosides Anisoles Dibenzylbutane lignans Fatty acyl glycosides of mono- and disaccharides Hexoses Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Alkyl glycoside Anisole Aromatic heteromonocyclic compound Benzenoid Dibenzylbutane lignan skeleton Ether Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Lignan glycoside Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Secondary alcohol logp 0.77 ALOGPS logs -3.23 ALOGPS solubility 3.07e-01 g/l ALOGPS logp 0.56 ChemAxon pka_strongest_acidic 9.96 ChemAxon pka_strongest_basic -2.6 ChemAxon iupac 2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 524.5574 ChemAxon mono_mass 524.225761994 ChemAxon smiles COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 ChemAxon formula C26H36O11 ChemAxon inchi InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3 ChemAxon inchikey DRLPXFRWJUZTMG-UHFFFAOYSA-N ChemAxon polar_surface_area 178.53 ChemAxon refractivity 131.7 ChemAxon polarizability 53.53 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25917 Specdb::CMs 45224 Specdb::MsMs 76164 Specdb::MsMs 76165 Specdb::MsMs 76166 Specdb::MsMs 135939 Specdb::MsMs 135940 Specdb::MsMs 135941 Specdb::MsMs 2677671 Specdb::MsMs 2677672 Specdb::MsMs 2677673 Specdb::MsMs 3030995 Specdb::MsMs 3030996 Specdb::MsMs 3030997 HMDB37083 #<Reference:0x000055ce32ca1808> Alcoholic beverages Unknown generic