1.0 2016-09-30 22:31:37 UTC 2020-05-11 20:21:00 UTC BMDB0000496 BMDB00496 3-Methoxy-4-hydroxyphenylglycol glucuronide MHPG Glucuronide (2S,3S,4S,5R,6S)-6-[4-(1,2-Dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate 3-Methoxy-4-hydroxyphenylglycol glucuronide C15H20O10 360.3133 360.10564686 (2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid mhpg glucuronide 52002-41-2 COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1 VMWCOZPKGQMCRO-UICVJNQZSA-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides Acetals Alkyl aryl ethers Anisoles Aromatic alcohols Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hexoses Hydrocarbon derivatives Methoxybenzenes Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Secondary alcohol Aromatic heteromonocyclic compounds Solid logp -1.56 ALOGPS logs -1.36 ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 3.11 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 360.3133 ChemAxon mono_mass 360.10564686 ChemAxon smiles COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO ChemAxon formula C15H20O10 ChemAxon inchi InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1 ChemAxon inchikey VMWCOZPKGQMCRO-UICVJNQZSA-N ChemAxon polar_surface_area 166.14 ChemAxon refractivity 79.29 ChemAxon polarizability 33.7 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 80247 Specdb::MsMs 80248 Specdb::MsMs 80249 Specdb::MsMs 141066 Specdb::MsMs 141067 Specdb::MsMs 141068 Specdb::MsMs 2824876 Specdb::MsMs 2824877 Specdb::MsMs 2824878 Specdb::MsMs 2854252 Specdb::MsMs 2854253 Specdb::MsMs 2854254 Specdb::CMs 12212 Specdb::CMs 37570 Specdb::CMs 149199 Specdb::CMs 1063887 Specdb::CMs 1063888 Specdb::CMs 1063891 Specdb::CMs 1063893 Specdb::CMs 1063895 Specdb::CMs 1063897 Specdb::CMs 1063899 Specdb::CMs 1063901 Specdb::CMs 1063903 Specdb::CMs 1063904 Specdb::CMs 1063906 Specdb::CMs 1063908 Specdb::CMs 1063910 Specdb::CMs 1063912 Specdb::CMs 1063915 Specdb::CMs 1063916 Specdb::CMs 1063919 Specdb::CMs 1063920 Specdb::CMs 1063921 Specdb::CMs 1063923 Specdb::CMs 1063925 Specdb::CMs 1063927 Specdb::NmrOneD 144170 Specdb::NmrOneD 144171 Specdb::NmrOneD 144172 Specdb::NmrOneD 144173 Specdb::NmrOneD 144174 Specdb::NmrOneD 144175 Specdb::NmrOneD 144176 Specdb::NmrOneD 144177 Specdb::NmrOneD 144178 Specdb::NmrOneD 144179 Specdb::NmrOneD 144180 Specdb::NmrOneD 144181 Specdb::NmrOneD 144182 Specdb::NmrOneD 144183 Specdb::NmrOneD 144184 Specdb::NmrOneD 144185 Specdb::NmrOneD 144186 Specdb::NmrOneD 144187 Specdb::NmrOneD 144188 Specdb::NmrOneD 144189 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022075 17215958 22833525 C03033 89405 1593