1.0 2016-09-30 22:55:16 UTC 2020-04-22 15:10:59 UTC BMDB0002429 BMDB02429 (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid (3a,5b)-24-oxo-24-[(2-Sulfoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronate (3a,5b)-24-oxo-24-[(2-Sulphoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronate (3a,5b)-24-oxo-24-[(2-Sulphoethyl)amino]cholan-3-yl-b-D-glucopyranosiduronic acid (3a,5b)-24-oxo-24-[(2-Sulfoethyl)amino]cholan-3-yl-beta-delta-glucopyranosiduronate Taurolithocholic acid 3-glucuronide C32H53NO11S 659.828 659.333932233 (2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 99794-82-8 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19?,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1 YRKZDONPVFEWNN-CNEWWJQRSA-N belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Taurinated bile acids and derivatives Acetals Alkanesulfonic acids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl amines O-glucuronides O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Organosulfonic acids Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Secondary carboxylic acid amides Steroid glucuronide conjugates Sulfonyls 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Alkanesulfonic acid Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty amide Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monosaccharide N-acyl-amine O-glucuronide O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Oxacycle Oxane Polyol Pyran Secondary alcohol Secondary carboxylic acid amide Steroid-glucuronide-skeleton Steroidal glycoside Sulfonyl Taurinated bile acid Aliphatic heteropolycyclic compounds Solid logp 0.84 ALOGPS logs -4.34 ALOGPS logp 0.76 ChemAxon pka_strongest_acidic -0.98 ChemAxon pka_strongest_basic 0.084 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 659.828 ChemAxon mono_mass 659.333932233 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@H](C)CCC(=O)NCCS(O)(=O)=O ChemAxon formula C32H53NO11S ChemAxon inchi InChI=1S/C32H53NO11S/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42)/t17-,18-,19?,20+,21-,22+,23+,25+,26+,27-,28+,30-,31+,32-/m1/s1 ChemAxon inchikey YRKZDONPVFEWNN-CNEWWJQRSA-N ChemAxon polar_surface_area 199.92 ChemAxon refractivity 161.37 ChemAxon polarizability 71.24 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 19696 Specdb::CMs 663214 Specdb::CMs 663215 Specdb::CMs 663216 Specdb::CMs 663217 Specdb::CMs 663218 Specdb::CMs 663219 Specdb::CMs 663220 Specdb::CMs 663221 Specdb::CMs 663222 Specdb::CMs 663223 Specdb::CMs 663224 Specdb::CMs 663225 Specdb::CMs 663226 Specdb::CMs 663227 Specdb::CMs 663228 Specdb::CMs 663229 Specdb::CMs 663230 Specdb::CMs 663231 Specdb::CMs 663232 Specdb::CMs 663233 Specdb::CMs 663234 Specdb::CMs 663235 Specdb::CMs 663236 Specdb::CMs 663237 Specdb::MsMs 309823 Specdb::MsMs 309824 Specdb::MsMs 309825 Specdb::MsMs 354358 Specdb::MsMs 354359 Specdb::MsMs 354360 Specdb::MsMs 2700580 Specdb::MsMs 2700581 Specdb::MsMs 2700582 Specdb::MsMs 3005160 Specdb::MsMs 3005161 Specdb::MsMs 3005162 4446900 53477751 FDB023001