1.0 2016-09-30 23:00:54 UTC 2020-04-22 15:11:10 UTC BMDB0002581 BMDB02581 Taurocholic acid 3-sulfate Taurocholate 3-sulfate Taurocholate 3-sulphate Taurocholic acid 3-sulfuric acid Taurocholic acid 3-sulphuric acid 3-Sulfocholyltaurine Taurocholic acid 3-sulphate Taurocholic acid 3a-sulfate Taurocholic acid 3a-sulphate (4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidate (4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidate (4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidic acid C26H45NO10S2 595.766 595.248488045 2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid 2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid 67030-62-0 [H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1 LKTXOQJJFLAZRW-XVBIMYNNSA-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 12-hydroxysteroids 7-hydroxysteroids Alkanesulfonic acids Alkyl sulfates Carbonyl compounds Cyclic alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Organosulfonic acids Secondary alcohols Secondary carboxylic acid amides Sulfated steroids Sulfonyls Sulfuric acid monoesters 12-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alkanesulfonic acid Alkyl sulfate Carbonyl group Carboxamide group Carboxylic acid derivative Cyclic alcohol Dihydroxy bile acid, alcohol, or derivatives Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organic sulfuric acid or derivatives Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Secondary alcohol Secondary carboxylic acid amide Sulfate-ester Sulfated steroid skeleton Sulfonyl Sulfuric acid ester Sulfuric acid monoester Taurinated bile acid Aliphatic homopolycyclic compounds Solid logp -0.94 ALOGPS logs -3.89 ALOGPS logp -2 ChemAxon pka_strongest_acidic -1.7 ChemAxon pka_strongest_basic 0.28 ChemAxon iupac 2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid ChemAxon average_mass 595.766 ChemAxon mono_mass 595.248488045 ChemAxon smiles [H][C@]12C[C@@H](O)C3C4CCC([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O ChemAxon formula C26H45NO10S2 ChemAxon inchi InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/t15-,16+,17-,18?,19?,20?,21-,22+,24?,25+,26-/m1/s1 ChemAxon inchikey LKTXOQJJFLAZRW-XVBIMYNNSA-N ChemAxon polar_surface_area 187.53 ChemAxon refractivity 142.19 ChemAxon polarizability 63.02 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 301138 Specdb::MsMs 301139 Specdb::MsMs 301140 Specdb::MsMs 343588 Specdb::MsMs 343589 Specdb::MsMs 343590 Specdb::MsMs 2664607 Specdb::MsMs 2664608 Specdb::MsMs 2664609 Specdb::MsMs 3017634 Specdb::MsMs 3017635 Specdb::MsMs 3017636 Specdb::NmrOneD 122698 Specdb::NmrOneD 122699 Specdb::NmrOneD 122700 Specdb::NmrOneD 122701 Specdb::NmrOneD 122702 Specdb::NmrOneD 122703 Specdb::NmrOneD 122704 Specdb::NmrOneD 122705 Specdb::NmrOneD 122706 Specdb::NmrOneD 122707 Specdb::NmrOneD 122708 Specdb::NmrOneD 122709 Specdb::NmrOneD 122710 Specdb::NmrOneD 122711 Specdb::NmrOneD 122712 Specdb::NmrOneD 122713 Specdb::NmrOneD 122714 Specdb::NmrOneD 122715 Specdb::NmrOneD 122716 Specdb::NmrOneD 122717 Specdb::CMs 15865 Specdb::CMs 38442 Specdb::CMs 283053 Specdb::CMs 449445 Specdb::CMs 449446 Specdb::CMs 449447 Specdb::CMs 449448 Specdb::CMs 449449 Specdb::CMs 449450 Specdb::CMs 449451 Specdb::CMs 449452 Specdb::CMs 449453 Specdb::CMs 449454 Specdb::CMs 449455 Specdb::CMs 449456 Specdb::CMs 449457 Specdb::CMs 449458 Specdb::CMs 449459 Specdb::CMs 449460 Specdb::CMs 449461 Specdb::CMs 449462 Specdb::CMs 449463 Specdb::CMs 449464 Specdb::CMs 449465 Specdb::CMs 449466 13628368 53477754 FDB023029 6714