1.0 2010-04-08 22:12:13 UTC 2019-11-26 03:12:42 UTC FDB016072 (8S,8'S)-Secoisolariciresinol 9-xyloside Constituent of Laurus nobilis (bay laurel). (8S,8'S)-Secoisolariciresinol 9-xyloside is found in tea and herbs and spices. (8S,8'S)-Secoisolariciresinol 9-O-b-D-xylopyranoside (8S,8'S)-Secoisolariciresinol 9-xyloside C25H34O10 494.5315 494.215197308 2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}oxane-3,4,5-triol 2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}oxane-3,4,5-triol 145213-58-7 COC1=C(O)C=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3 KAXGCKCCFQIHTO-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 Anisoles Dibenzylbutane lignans Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Oxacyclic compounds Oxanes Pentoses Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Dibenzylbutane lignan skeleton Ether Glycosyl compound Hydrocarbon derivative Lignan glycoside Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Pentose monosaccharide Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Secondary alcohol logp 0.84 ALOGPS logs -3.39 ALOGPS solubility 2.00e-01 g/l ALOGPS logp 1.19 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}oxane-3,4,5-triol ChemAxon average_mass 494.5315 ChemAxon mono_mass 494.215197308 ChemAxon smiles COC1=C(O)C=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 ChemAxon formula C25H34O10 ChemAxon inchi InChI=1S/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3 ChemAxon inchikey KAXGCKCCFQIHTO-UHFFFAOYSA-N ChemAxon polar_surface_area 158.3 ChemAxon refractivity 125.74 ChemAxon polarizability 50.96 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 75882 Specdb::MsMs 75883 Specdb::MsMs 75884 Specdb::MsMs 135597 Specdb::MsMs 135598 Specdb::MsMs 135599 Specdb::MsMs 2670900 Specdb::MsMs 2670901 Specdb::MsMs 2670902 Specdb::MsMs 3010896 Specdb::MsMs 3010897 Specdb::MsMs 3010898 Specdb::CMs 18222 Specdb::CMs 45225 Specdb::CMs 131713 Specdb::CMs 139447 HMDB37084 #<Reference:0x000055ce31edebd0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442