1.0 2019-10-16 14:32:43 UTC 2019-10-16 14:32:43 UTC FDB093732 Isovanillic acid glucuronide C14H16O10 344.272 344.074346715 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxybenzoyloxy)oxane-2-carboxylic acid (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxybenzoyloxy)oxane-2-carboxylic acid [H]C1(OC(=O)C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C14H16O10/c1-22-7-3-2-5(4-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/t8-,9-,10+,11-,14?/m0/s1 HATMKBLUSXVYDS-JLERCCTOSA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. O-glucuronides 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 Alkyl aryl ethers Anisoles Benzoyl derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monosaccharides Organic oxides Oxacyclic compounds Oxanes P-methoxybenzoic acids and derivatives Phenoxy compounds Polyols Pyrans Secondary alcohols m-Hydroxybenzoic acid esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Hydroxy acid M-hydroxybenzoic acid ester Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glucuronide Organic oxide Organoheterocyclic compound Oxacycle Oxane P-methoxybenzoic acid or derivatives Phenol Phenol ether Phenoxy compound Polyol Pyran Secondary alcohol logp -0.59 ALOGPS logs -1.43 ALOGPS solubility 1.27e+01 g/l ALOGPS logp -0.58 ChemAxon pka_strongest_acidic 2.77 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxybenzoyloxy)oxane-2-carboxylic acid ChemAxon average_mass 344.272 ChemAxon mono_mass 344.074346715 ChemAxon smiles [H]C1(OC(=O)C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C14H16O10 ChemAxon inchi InChI=1S/C14H16O10/c1-22-7-3-2-5(4-6(7)15)13(21)24-14-10(18)8(16)9(17)11(23-14)12(19)20/h2-4,8-11,14-18H,1H3,(H,19,20)/t8-,9-,10+,11-,14?/m0/s1 ChemAxon inchikey HATMKBLUSXVYDS-JLERCCTOSA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 74.06 ChemAxon polarizability 31.91 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 134480 Specdb::CMs 142214 Specdb::MsMs 2688824 Specdb::MsMs 2688825 Specdb::MsMs 2688826 Specdb::MsMs 2993168 Specdb::MsMs 2993169 Specdb::MsMs 2993170 Specdb::NmrOneD 75252 Specdb::NmrOneD 75253 Specdb::NmrOneD 75254 Specdb::NmrOneD 75255 Specdb::NmrOneD 75256 Specdb::NmrOneD 75257 Specdb::NmrOneD 75258 Specdb::NmrOneD 75259 Specdb::NmrOneD 75260 Specdb::NmrOneD 75261 Specdb::NmrOneD 75262 Specdb::NmrOneD 75263 Specdb::NmrOneD 75264 Specdb::NmrOneD 75265 Specdb::NmrOneD 75266 Specdb::NmrOneD 75267 Specdb::NmrOneD 75268 Specdb::NmrOneD 75269 Specdb::NmrOneD 75270 Specdb::NmrOneD 75271 FOBI:030347