Taurodehydrocholic acid
[CAS# 517-37-3]

Identification

• Name: Taurodehydrocholic acid
• Synonyms: Sodium 2-[[(4R)-4-[(5S,10S,13R,17R)-10,13-Dimethyl-3,7,12-Trioxo-1,2,4,5,6,8,9,11,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-1-Oxopentyl]Amino]Ethanesulfonate; Sodium 2-[[(4R)-4-[(5S,10S,13R,17R)-3,7,12-Triketo-10,13-Dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]Ethanesulfonate; Sodium Taurodehydrocholate
• Molecular Formula: C₂₆H₃₈NNaO₇S
• Molecular Weight: 531.64
• CAS Registry Number: 517-37-3
• SMILES: [C@]34(C(C1C([C@@]2([C@H](CC1=O)CC(=O)CC2)C)CC3=O)CC[C@@H]4[C@@H](CCC(=O)NCC[S]([O-])(=O)=O)C)C.[Na+]
• InChI: 1S/C26H39NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16+,18-,19?,20?,24?,25+,26-;/m1./s1
• InChIKey: RKSAYDXINPFQGF-PFGONMSQSA-M