1.0 2019-10-15 21:02:29 UTC 2019-10-15 21:02:30 UTC FDB093641 4-Methylcatechol 2-glucuronide C13H16O8 300.263 300.084517475 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid [H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9-,10+,11-,13+/m0/s1 UQDOAPRFPPMAOO-XPORZQOISA-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 Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Para cresols Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols Toluenes 1-hydroxy-2-unsubstituted benzenoid 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane P-cresol Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol Toluene logp -0.41 ALOGPS logs -1.16 ALOGPS solubility 2.08e+01 g/l ALOGPS logp -0.068 ChemAxon pka_strongest_acidic 3.26 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid ChemAxon average_mass 300.263 ChemAxon mono_mass 300.084517475 ChemAxon smiles [H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C13H16O8 ChemAxon inchi InChI=1S/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9-,10+,11-,13+/m0/s1 ChemAxon inchikey UQDOAPRFPPMAOO-XPORZQOISA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 67.07 ChemAxon polarizability 28.13 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 166116 Specdb::MsMs 2790404 Specdb::MsMs 2790405 Specdb::MsMs 2790406 Specdb::MsMs 2915564 Specdb::MsMs 2915565 Specdb::MsMs 2915566 Specdb::NmrOneD 73712 Specdb::NmrOneD 73713 Specdb::NmrOneD 73714 Specdb::NmrOneD 73715 Specdb::NmrOneD 73716 Specdb::NmrOneD 73717 Specdb::NmrOneD 73718 Specdb::NmrOneD 73719 Specdb::NmrOneD 73720 Specdb::NmrOneD 73721 Specdb::NmrOneD 73722 Specdb::NmrOneD 73723 Specdb::NmrOneD 73724 Specdb::NmrOneD 73725 Specdb::NmrOneD 73726 Specdb::NmrOneD 73727 Specdb::NmrOneD 73728 Specdb::NmrOneD 73729 Specdb::NmrOneD 73730 Specdb::NmrOneD 73731 FOBI:030449