1.0 2020-03-10 17:00:04 UTC 2020-05-11 20:27:24 UTC BMDB0096031 BMDB96031 3-Indole carboxylic acid glucuronide 3-Indole carboxylate glucuronide Indole-3-carboxylate glucuronide 1H-Indole-3-carboxylate glucuronide 1H-Indole-3-carboxylic acid glucuronide 3-Indole carboxylic acid glucuronoside 3-Indolecarboxylate glucuronide 3-Indolecarboxylic acid glucuronide 3-Indoleformate glucuronide 3-Indoleformic acid glucuronide 3-Indolylcarboxylate glucuronide 3-Indolylcarboxylic acid glucuronide Indole-3 carboxylate glucuronide Indole-3-carboxilic acid-O-glucuronide Indole-3-carboxylic acid glucuronide Indole-3-carboxylic acid glucuronoside Indole-3-carboxylicacid glucuronide (3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(1H-indole-3-carbonyloxy)oxane-2-carboxylate C15H15NO8 337.2815 337.079766461 (3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indole-3-carbonyloxy)oxane-2-carboxylic acid (3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indole-3-carbonyloxy)oxane-2-carboxylic acid O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CNC3=CC=CC=C23)OC([C@H]1O)C(O)=O InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)/t9-,10-,11+,12?,15-/m0/s1 BDNWJTRKUBXAGH-DOVARBIBSA-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 acid esters Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Indolecarboxylic acids and derivatives Indoles Monosaccharides Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Pyrans Pyrrole carboxylic acids and derivatives Secondary alcohols Substituted pyrroles Vinylogous amides 1-o-glucuronide Acetal Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Indole Indole or derivatives Indolecarboxylic acid derivative Monosaccharide O-glucuronide Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Pyran Pyrrole Pyrrole-3-carboxylic acid or derivatives Secondary alcohol Substituted pyrrole Vinylogous amide Aromatic heteropolycyclic compounds O-acyl carbohydrate glucosiduronic acid indolyl carbohydrate logp -0.14 ALOGPS logs -1.58 ALOGPS logp -0.018 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1H-indole-3-carbonyloxy)oxane-2-carboxylic acid ChemAxon average_mass 337.2815 ChemAxon mono_mass 337.079766461 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC(=O)C2=CNC3=CC=CC=C23)OC([C@H]1O)C(O)=O ChemAxon formula C15H15NO8 ChemAxon inchi InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)/t9-,10-,11+,12?,15-/m0/s1 ChemAxon inchikey BDNWJTRKUBXAGH-DOVARBIBSA-N ChemAxon polar_surface_area 149.31 ChemAxon refractivity 76.7 ChemAxon polarizability 32.04 ChemAxon rotatable_bond_count 4 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::CMs 24157 Specdb::CMs 40078 Specdb::CMs 157873 Specdb::MsMs 74328 Specdb::MsMs 74329 Specdb::MsMs 74330 Specdb::MsMs 133686 Specdb::MsMs 133687 Specdb::MsMs 133688 Specdb::MsMs 2797628 Specdb::MsMs 2797629 Specdb::MsMs 2797630 Specdb::MsMs 2880527 Specdb::MsMs 2880528 Specdb::MsMs 2880529 Specdb::NmrOneD 99098 Specdb::NmrOneD 99099 Specdb::NmrOneD 99100 Specdb::NmrOneD 99101 Specdb::NmrOneD 99102 Specdb::NmrOneD 99103 Specdb::NmrOneD 99104 Specdb::NmrOneD 99105 Specdb::NmrOneD 99106 Specdb::NmrOneD 99107 Specdb::NmrOneD 99108 Specdb::NmrOneD 99109 Specdb::NmrOneD 99110 Specdb::NmrOneD 99111 Specdb::NmrOneD 99112 Specdb::NmrOneD 99113 Specdb::NmrOneD 99114 Specdb::NmrOneD 99115 Specdb::NmrOneD 99116 Specdb::NmrOneD 99117 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 FDB029324 28533205 53481645 68486