1.0 2020-04-06 11:16:27 UTC 2025-11-19 03:10:42 UTC FDB111732 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-glucuronide-O-methyl C18H22O10 398.3613 398.121296924 methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate COC(=O)[C@H]1OC(OC2=CC(O)=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H22O10/c1-25-17(24)16-14(22)13(21)15(23)18(28-16)27-11-6-8(4-9(19)7-11)5-10-2-3-12(20)26-10/h4,6-7,10,13-16,18-19,21-23H,2-3,5H2,1H3/t10?,13-,14-,15+,16-,18?/m0/s1 SNIRJYJBIJKJEM-LQOUNWOVSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Methyl esters Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols Tetrahydrofurans 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Gamma butyrolactone Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Lactone Methyl ester Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol Tetrahydrofuran logp -0.08 ALOGPS logs -1.93 ALOGPS solubility 4.70e+00 g/l ALOGPS logp -0.19 ChemAxon pka_strongest_acidic 9.36 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac methyl (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate ChemAxon average_mass 398.3613 ChemAxon mono_mass 398.121296924 ChemAxon smiles COC(=O)[C@H]1OC(OC2=CC(O)=CC(CC3CCC(=O)O3)=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C18H22O10 ChemAxon inchi InChI=1S/C18H22O10/c1-25-17(24)16-14(22)13(21)15(23)18(28-16)27-11-6-8(4-9(19)7-11)5-10-2-3-12(20)26-10/h4,6-7,10,13-16,18-19,21-23H,2-3,5H2,1H3/t10?,13-,14-,15+,16-,18?/m0/s1 ChemAxon inchikey SNIRJYJBIJKJEM-LQOUNWOVSA-N ChemAxon polar_surface_area 151.98 ChemAxon refractivity 90.09 ChemAxon polarizability 37.58 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 55742 Specdb::NmrOneD 55743 Specdb::NmrOneD 55744 Specdb::NmrOneD 55745 Specdb::NmrOneD 55746 Specdb::NmrOneD 55747 Specdb::NmrOneD 55748 Specdb::NmrOneD 55749 Specdb::NmrOneD 55750 Specdb::NmrOneD 55751 Specdb::NmrOneD 55752 Specdb::NmrOneD 55753 Specdb::NmrOneD 55754 Specdb::NmrOneD 55755 Specdb::NmrOneD 55756 Specdb::NmrOneD 55757 Specdb::NmrOneD 55758 Specdb::NmrOneD 55759 Specdb::NmrOneD 55760 Specdb::NmrOneD 55761 Specdb::CMs 35463 Specdb::CMs 48016 Specdb::CMs 146878 Specdb::MsMs 903067 Specdb::MsMs 903068 Specdb::MsMs 903069 Specdb::MsMs 948463 Specdb::MsMs 948464 Specdb::MsMs 948465 HMDB0060030 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823