1.0 2016-10-03 18:04:24 UTC 2020-05-11 20:24:59 UTC BMDB0010326 BMDB10326 Thyroxine glucuronide (S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-D-glucopyranosiduronic acid (S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-delta-glucopyranosiduronate (S)-4-[4-(2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl beta-delta-glucopyranosiduronic acid beta-D 4-[4-(L-2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl glucopyranosiduronate beta-D 4-[4-(L-2-Amino-2-carboxyethyl)-2,6-diiodophenoxy]-2,6-diiodophenyl glucopyranosiduronic acid L-Thyroxine glucuronide T4G (2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate Thyroxine glucuronide C21H19I4NO10 952.9941 952.718769513 (2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid thyroxine glucuronide 21462-56-6 N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(I)=C2)C(I)=C1)C(O)=O InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1 RGHRJBIKIYUHEV-SGPDEFQSSA-N belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Phenylalanine and derivatives Acetals Amino acids Amphetamines and derivatives Aralkylamines Aryl iodides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Diarylethers Dicarboxylic acids and derivatives Diphenylethers Hexoses Hydrocarbon derivatives Iodobenzenes L-alpha-amino acids Monoalkylamines O-glucuronides O-glycosyl compounds Organic oxides Organoiodides Organopnictogen compounds Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Phenylpropanoic acids Polyols Pyrans Secondary alcohols 1-o-glucuronide 3-phenylpropanoic-acid Acetal Alcohol Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aralkylamine Aromatic heteromonocyclic compound Aryl halide Aryl iodide Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Diaryl ether Dicarboxylic acid or derivatives Diphenylether Ether Glucuronic acid or derivatives Glycosyl compound Halobenzene Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Iodobenzene L-alpha-amino acid Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organohalogen compound Organoheterocyclic compound Organoiodide Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Phenylalanine or derivatives Polyol Primary aliphatic amine Primary amine Pyran Secondary alcohol Aromatic heteromonocyclic compounds Solid logp 0.58 ALOGPS logs -4.11 ALOGPS logp 1.69 ChemAxon pka_strongest_acidic 0.26 ChemAxon pka_strongest_basic 9.43 ChemAxon iupac (2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 952.9941 ChemAxon mono_mass 952.718769513 ChemAxon smiles N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(I)=C2)C(I)=C1)C(O)=O ChemAxon formula C21H19I4NO10 ChemAxon inchi InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1 ChemAxon inchikey RGHRJBIKIYUHEV-SGPDEFQSSA-N ChemAxon polar_surface_area 189 ChemAxon refractivity 158.8 ChemAxon polarizability 63.82 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 92049 Specdb::MsMs 92050 Specdb::MsMs 92051 Specdb::MsMs 155601 Specdb::MsMs 155602 Specdb::MsMs 155603 Specdb::MsMs 2415451 Specdb::MsMs 2415452 Specdb::MsMs 2415453 Specdb::MsMs 2547665 Specdb::MsMs 2547666 Specdb::MsMs 2547667 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 FDB027478 152424 134339 Beta-D-Glucuronides