1.0 2019-10-15 21:00:07 UTC 2019-10-15 21:00:43 UTC FDB093640 4-Methylcatechol 1-glucuronide C13H16O8 300.263 300.084517475 (2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid (2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid [H][C@]1(OC2=C(O)C=C(C)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O InChI=1S/C13H16O8/c1-5-2-3-7(6(14)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+/m1/s1 PLHZIQGSGAGOQO-PXSDQIBWSA-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 Carboxylic acids Hydrocarbon derivatives Meta cresols Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols Toluenes 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 Carboxylic acid derivative Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid M-cresol Monocarboxylic acid or derivatives 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 Toluene logp -0.39 ALOGPS logs -1.16 ALOGPS solubility 2.06e+01 g/l ALOGPS logp -0.068 ChemAxon pka_strongest_acidic 3.1 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid ChemAxon average_mass 300.263 ChemAxon mono_mass 300.084517475 ChemAxon smiles [H][C@]1(OC2=C(O)C=C(C)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O ChemAxon formula C13H16O8 ChemAxon inchi InChI=1S/C13H16O8/c1-5-2-3-7(6(14)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+/m1/s1 ChemAxon inchikey PLHZIQGSGAGOQO-PXSDQIBWSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 67.07 ChemAxon polarizability 28.27 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 147047 Specdb::CMs 147049 Specdb::CMs 150662 Specdb::CMs 279572 Specdb::MsMs 2666956 Specdb::MsMs 2666957 Specdb::MsMs 2666958 Specdb::MsMs 3011837 Specdb::MsMs 3011838 Specdb::MsMs 3011839 Specdb::NmrOneD 73672 Specdb::NmrOneD 73673 Specdb::NmrOneD 73674 Specdb::NmrOneD 73675 Specdb::NmrOneD 73676 Specdb::NmrOneD 73677 Specdb::NmrOneD 73678 Specdb::NmrOneD 73679 Specdb::NmrOneD 73680 Specdb::NmrOneD 73681 Specdb::NmrOneD 73682 Specdb::NmrOneD 73683 Specdb::NmrOneD 73684 Specdb::NmrOneD 73685 Specdb::NmrOneD 73686 Specdb::NmrOneD 73687 Specdb::NmrOneD 73688 Specdb::NmrOneD 73689 Specdb::NmrOneD 73690 Specdb::NmrOneD 73691 FOBI:030448