1.0 2020-04-06 11:12:35 UTC 2025-11-19 03:10:39 UTC FDB111710 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide C18H22O10 398.3613 398.121296924 (2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid (2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1 InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1 CISWUCBSWWHCJB-WWHSGRCBSA-N belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Glucuronic acid derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1,2-diols Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Gamma butyrolactones Hemiacetals Hydrocarbon derivatives Methoxybenzenes Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Pyrans Secondary alcohols Tetrahydrofurans 1,2-diol Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Ether Gamma butyrolactone Glucuronic acid or derivatives Hemiacetal Hydrocarbon derivative Hydroxy acid Lactone Methoxybenzene Monocyclic benzene moiety Monosaccharide Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenoxy compound Polyol Pyran Secondary alcohol Tetrahydrofuran logp -0.23 ALOGPS logs -2.07 ALOGPS solubility 3.41e+00 g/l ALOGPS logp -0.19 ChemAxon pka_strongest_acidic 3.01 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 398.3613 ChemAxon mono_mass 398.121296924 ChemAxon smiles COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1 ChemAxon formula C18H22O10 ChemAxon inchi InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1 ChemAxon inchikey CISWUCBSWWHCJB-WWHSGRCBSA-N ChemAxon polar_surface_area 151.98 ChemAxon refractivity 89.8 ChemAxon polarizability 38.38 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36174 Specdb::CMs 47982 Specdb::CMs 136086 Specdb::CMs 143820 Specdb::NmrOneD 55182 Specdb::NmrOneD 55183 Specdb::NmrOneD 55184 Specdb::NmrOneD 55185 Specdb::NmrOneD 55186 Specdb::NmrOneD 55187 Specdb::NmrOneD 55188 Specdb::NmrOneD 55189 Specdb::NmrOneD 55190 Specdb::NmrOneD 55191 Specdb::NmrOneD 55192 Specdb::NmrOneD 55193 Specdb::NmrOneD 55194 Specdb::NmrOneD 55195 Specdb::NmrOneD 55196 Specdb::NmrOneD 55197 Specdb::NmrOneD 55198 Specdb::NmrOneD 55199 Specdb::NmrOneD 55200 Specdb::NmrOneD 55201 Specdb::MsMs 910255 Specdb::MsMs 910256 Specdb::MsMs 910257 Specdb::MsMs 957292 Specdb::MsMs 957293 Specdb::MsMs 957294 HMDB0059988 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