1.0 2016-10-03 18:04:16 UTC 2020-05-11 20:24:53 UTC BMDB0010319 BMDB10319 Inodxyl glucuronide Indoxyl-beta-D-glucuronide Indoxylglucuronide Indoxyl-glucuronide 1H-indol-3-yl Β-D-glucopyranosiduronic acid 3-Indolyl-β-D-glucuronide indol-3-yl Β-D-glucosiduronic acid Indolyl 3-glucuronide Indoxyl β-D-glucuronide 1H-indol-3-yl beta-D-Glucopyranosiduronic acid 3-Indolyl-beta-D-glucuronide indol-3-yl beta-D-Glucosiduronic acid Indoxyl beta-D-glucuronide (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylate Indoxyl glucuronide C14H15NO7 309.2714 309.084851839 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid inodxyl glucuronide 35804-66-1 O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 KUYNOZVWCFXSNE-BYNIDDHOSA-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates O-glucuronides Acetals Azacyclic compounds Benzenoids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indoles Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Substituted pyrroles 1-o-glucuronide Acetal Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Indole Indole or derivatives Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Pyran Pyrrole Secondary alcohol Substituted pyrrole Aromatic heteropolycyclic compounds Solid logp -0.25 ALOGPS logs -1.29 ALOGPS logp -0.18 ChemAxon pka_strongest_acidic 3.51 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indol-3-yloxy)oxane-2-carboxylic acid ChemAxon average_mass 309.2714 ChemAxon mono_mass 309.084851839 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC2=CNC3=CC=CC=C23)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C14H15NO7 ChemAxon inchi InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 ChemAxon inchikey KUYNOZVWCFXSNE-BYNIDDHOSA-N ChemAxon polar_surface_area 132.24 ChemAxon refractivity 71.14 ChemAxon polarizability 29.18 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 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::MsMs 55491 Specdb::MsMs 55492 Specdb::MsMs 55493 Specdb::MsMs 110649 Specdb::MsMs 110650 Specdb::MsMs 110651 Specdb::MsMs 2227641 Specdb::MsMs 2229494 Specdb::MsMs 2230000 Specdb::MsMs 2231928 Specdb::MsMs 2232250 Specdb::MsMs 2234298 Specdb::MsMs 2234670 Specdb::MsMs 2305239 Specdb::MsMs 2305240 Specdb::MsMs 2305241 Specdb::MsMs 2657749 Specdb::MsMs 2657750 Specdb::MsMs 2657751 Specdb::CMs 19053 Specdb::CMs 39444 Specdb::CMs 130338 Specdb::CMs 138072 Specdb::NmrOneD 92252 Specdb::NmrOneD 92253 Specdb::NmrOneD 92254 Specdb::NmrOneD 92255 Specdb::NmrOneD 92256 Specdb::NmrOneD 92257 Specdb::NmrOneD 92258 Specdb::NmrOneD 92259 Specdb::NmrOneD 92260 Specdb::NmrOneD 92261 Specdb::NmrOneD 92262 Specdb::NmrOneD 92263 Specdb::NmrOneD 92264 Specdb::NmrOneD 92265 Specdb::NmrOneD 92266 Specdb::NmrOneD 92267 Specdb::NmrOneD 92268 Specdb::NmrOneD 92269 Specdb::NmrOneD 92270 Specdb::NmrOneD 92271 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 2015556 FDB027471 2733785 145223