1.0 2020-03-10 17:00:07 UTC 2020-05-11 20:27:25 UTC BMDB0096034 BMDB96034 5-Hydroxytryptophol glucuronide 5 Hydroxytryptophol glucuronide 5-Hydroxytryptophol glucuronide C16H21NO7 339.3404 339.131802031 (2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol OCCC1=CNC2=C1C=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2 InChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1 MYNVMBICAGQOMG-LJIZCISZSA-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 3-alkylindoles Acetals Azacyclic compounds Benzenoids Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Substituted pyrroles 3-alkylindole Acetal Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Indole Indole or derivatives Monosaccharide O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyrrole Secondary alcohol Substituted pyrrole Aromatic heteropolycyclic compounds logp -0.52 ALOGPS logs -1.92 ALOGPS logp -0.98 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac (2R,3R,4S,5S,6R)-2-{[3-(2-hydroxyethyl)-1H-indol-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 339.3404 ChemAxon mono_mass 339.131802031 ChemAxon smiles OCCC1=CNC2=C1C=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2 ChemAxon formula C16H21NO7 ChemAxon inchi InChI=1S/C16H21NO7/c18-4-3-8-6-17-11-2-1-9(5-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-22H,3-4,7H2/t12-,13-,14+,15-,16+/m1/s1 ChemAxon inchikey MYNVMBICAGQOMG-LJIZCISZSA-N ChemAxon polar_surface_area 135.4 ChemAxon refractivity 82.84 ChemAxon polarizability 34.06 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 14978 Specdb::CMs 40082 Specdb::CMs 169225 Specdb::NmrOneD 99138 Specdb::NmrOneD 99139 Specdb::NmrOneD 99140 Specdb::NmrOneD 99141 Specdb::NmrOneD 99142 Specdb::NmrOneD 99143 Specdb::NmrOneD 99144 Specdb::NmrOneD 99145 Specdb::NmrOneD 99146 Specdb::NmrOneD 99147 Specdb::NmrOneD 99148 Specdb::NmrOneD 99149 Specdb::NmrOneD 99150 Specdb::NmrOneD 99151 Specdb::NmrOneD 99152 Specdb::NmrOneD 99153 Specdb::NmrOneD 99154 Specdb::NmrOneD 99155 Specdb::NmrOneD 99156 Specdb::NmrOneD 99157 Specdb::MsMs 299176 Specdb::MsMs 299177 Specdb::MsMs 299178 Specdb::MsMs 341113 Specdb::MsMs 341114 Specdb::MsMs 341115 Specdb::MsMs 2400372 Specdb::MsMs 2400373 Specdb::MsMs 2400374 Specdb::MsMs 2539241 Specdb::MsMs 2539242 Specdb::MsMs 2539243 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 FDB029328 53481648 30776699 166506