1.0 2016-10-03 18:22:06 UTC 2020-04-22 15:45:42 UTC BMDB0011637 BMDB11637 Taurohyocholate Taurohyocholic acid 2-[[(3a,5b,6a,7a)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]-ethanesulfonic acid (4R)-N-(2-Sulfoethyl)-4-[(2R,5R,7R,8R,9S,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,8R,9S,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,8R,9S,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,8R,9S,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,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid 117997-17-8 [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(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-RBPXSRGGSA-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-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-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,8R,9S,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(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-RBPXSRGGSA-N ChemAxon polar_surface_area 144.16 ChemAxon refractivity 131.96 ChemAxon polarizability 57.51 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::MsMs 48333 Specdb::MsMs 48334 Specdb::MsMs 48335 Specdb::MsMs 151095 Specdb::MsMs 151096 Specdb::MsMs 151097 Specdb::MsMs 2455345 Specdb::MsMs 2455346 Specdb::MsMs 2455347 Specdb::MsMs 2479798 Specdb::MsMs 2479799 Specdb::MsMs 2479800 Specdb::CMs 22169 Specdb::CMs 39733 Specdb::NmrOneD 93712 Specdb::NmrOneD 93713 Specdb::NmrOneD 93714 Specdb::NmrOneD 93715 Specdb::NmrOneD 93716 Specdb::NmrOneD 93717 Specdb::NmrOneD 93718 Specdb::NmrOneD 93719 Specdb::NmrOneD 93720 Specdb::NmrOneD 93721 Specdb::NmrOneD 93722 Specdb::NmrOneD 93723 Specdb::NmrOneD 93724 Specdb::NmrOneD 93725 Specdb::NmrOneD 93726 Specdb::NmrOneD 93727 Specdb::NmrOneD 93728 Specdb::NmrOneD 93729 Specdb::NmrOneD 93730 Specdb::NmrOneD 93731 C15516 131750644 FDB028335