1.0 2016-09-30 22:38:46 UTC 2020-05-11 20:21:51 UTC BMDB0000932 BMDB00932 Tauro-b-muricholic acid Tauro-b-muricholate T-alpha-MC Tauromuricholic acid, (3alpha,5beta,6beta,7alpha)-isomer T-beta-MC Tauro-alpha-muricholate Tauro-alpha-muricholic acid Tauro-beta-muricholate Tauro-beta-muricholic acid Tauromuricholate Tauromuricholic acid N-(3a,6b,7b-Trihydroxy-5b-cholan-24-oyl)-taurine (4R)-N-(2-Sulfoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidate (4R)-N-(2-Sulphoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidate (4R)-N-(2-Sulphoethyl)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanimidic acid C26H45NO7S 515.703 515.291673489 2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid 2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid 25696-60-0 [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)[C@H](CCC3C1[C@@H](O)[C@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24-,25-,26-/m1/s1 XSOLDPYUICCHJX-OEYGYFRSSA-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 3-alpha-hydroxysteroids 6-hydroxysteroids 7-alpha-hydroxysteroids Alkanesulfonic acids Carbonyl compounds Cyclic alcohols and derivatives Hydrocarbon derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Organosulfonic acids Polyols Secondary alcohols Secondary carboxylic acid amides Sulfonyls Trihydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroid 3-hydroxysteroid 6-hydroxysteroid 7-alpha-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alkanesulfonic acid Carbonyl group Carboxamide group Carboxylic acid derivative Cyclic alcohol 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 Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid Organosulfonic acid or derivatives Organosulfur compound Polyol Secondary alcohol Secondary carboxylic acid amide Sulfonyl Taurinated bile acid Trihydroxy bile acid, alcohol, or derivatives Aliphatic homopolycyclic compounds Solid logp 1.18 ALOGPS logs -3.84 ALOGPS logp -0.098 ChemAxon pka_strongest_acidic -0.98 ChemAxon pka_strongest_basic 0.084 ChemAxon iupac 2-[(4R)-4-[(2R,5R,7R,8S,9R,14R,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid ChemAxon average_mass 515.703 ChemAxon mono_mass 515.291673489 ChemAxon smiles [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)[C@H](CCC3C1[C@@H](O)[C@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O ChemAxon formula C26H45NO7S ChemAxon inchi InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24-,25-,26-/m1/s1 ChemAxon inchikey XSOLDPYUICCHJX-OEYGYFRSSA-N ChemAxon polar_surface_area 144.16 ChemAxon refractivity 131.96 ChemAxon polarizability 57.48 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge -1 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::CMs 22128 Specdb::CMs 37848 Specdb::CMs 1081801 Specdb::CMs 1081803 Specdb::CMs 1081805 Specdb::CMs 1081807 Specdb::CMs 1081809 Specdb::CMs 1081812 Specdb::CMs 1081814 Specdb::CMs 1081816 Specdb::CMs 1081818 Specdb::CMs 1081819 Specdb::CMs 1081822 Specdb::CMs 1081824 Specdb::CMs 1081826 Specdb::CMs 1081828 Specdb::CMs 1081830 Specdb::CMs 1081832 Specdb::CMs 1081834 Specdb::CMs 1081836 Specdb::CMs 1081837 Specdb::CMs 1081840 Specdb::CMs 1081842 Specdb::CMs 1081844 Specdb::CMs 1081846 Specdb::MsMs 315142 Specdb::MsMs 315143 Specdb::MsMs 315144 Specdb::MsMs 361045 Specdb::MsMs 361046 Specdb::MsMs 361047 Specdb::MsMs 2472606 Specdb::MsMs 2472607 Specdb::MsMs 2472608 Specdb::MsMs 2490167 Specdb::MsMs 2490168 Specdb::MsMs 2490169 Specdb::NmrOneD 145810 Specdb::NmrOneD 145811 Specdb::NmrOneD 145812 Specdb::NmrOneD 145813 Specdb::NmrOneD 145814 Specdb::NmrOneD 145815 Specdb::NmrOneD 145816 Specdb::NmrOneD 145817 Specdb::NmrOneD 145818 Specdb::NmrOneD 145819 Specdb::NmrOneD 145820 Specdb::NmrOneD 145821 Specdb::NmrOneD 145822 Specdb::NmrOneD 145823 Specdb::NmrOneD 145824 Specdb::NmrOneD 145825 Specdb::NmrOneD 145826 Specdb::NmrOneD 145827 Specdb::NmrOneD 145828 Specdb::NmrOneD 145829 Gallbladder 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 Intestine 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 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 147312 168408 FDB022322 5881