1.0 2019-10-15 23:05:44 UTC 2019-10-15 23:05:47 UTC FDB093688 Dihydroisoferulic acid 3-glucuronide C16H20O10 372.326 372.105646844 (2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 OSJGZCUHTGTJHT-JHZZJYKESA-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 Acetals Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives Methoxybenzenes O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Phenylpropanoic acids Polyols Pyrans Secondary alcohols 1-o-glucuronide 3-phenylpropanoic-acid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Ether Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol logp -0.26 ALOGPS logs -1.85 ALOGPS solubility 5.28e+00 g/l ALOGPS logp -0.35 ChemAxon pka_strongest_acidic 3.09 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-[5-(2-carboxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 372.326 ChemAxon mono_mass 372.105646844 ChemAxon smiles [H][C@@]1(OC2=C(OC)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C16H20O10 ChemAxon inchi InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 ChemAxon inchikey OSJGZCUHTGTJHT-JHZZJYKESA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 82.42 ChemAxon polarizability 35.14 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 148799 Specdb::MsMs 2669338 Specdb::MsMs 2669339 Specdb::MsMs 2669340 Specdb::MsMs 3009022 Specdb::MsMs 3009023 Specdb::MsMs 3009024 Specdb::NmrOneD 74872 Specdb::NmrOneD 74873 Specdb::NmrOneD 74874 Specdb::NmrOneD 74875 Specdb::NmrOneD 74876 Specdb::NmrOneD 74877 Specdb::NmrOneD 74878 Specdb::NmrOneD 74879 Specdb::NmrOneD 74880 Specdb::NmrOneD 74881 Specdb::NmrOneD 74882 Specdb::NmrOneD 74883 Specdb::NmrOneD 74884 Specdb::NmrOneD 74885 Specdb::NmrOneD 74886 Specdb::NmrOneD 74887 Specdb::NmrOneD 74888 Specdb::NmrOneD 74889 Specdb::NmrOneD 74890 Specdb::NmrOneD 74891 FOBI:030428