Tauroselcholic Acid
[CAS# 75018-71-2]

Identification

• Name: Tauroselcholic Acid
• Synonyms: 2-[[1-Oxo-2-[[(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Propyl]Seleno]Ethyl]Amino]Ethanesulfonic Acid; 2-[[2-[[(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Propyl]Seleno]Acetyl]Amino]Ethanesulfonic Acid; 2-[2-[(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Propyl]Selanylethanoylamino]Ethanesulfonic Acid
• Molecular Formula: C₂₆H₄₅NO₇SSe
• Molecular Weight: 594.66
• CAS Registry Number: 75018-71-2
• SMILES: [C@H]24[C@H]1[C@@]([C@@H]([C@@H](C[Se]CC(NCC[S](O)(=O)=O)=O)C)CC1)([C@@H](O)C[C@@H]2[C@@]3([C@@H](C[C@H](O)CC3)C[C@H]4O)C)C
• InChI: 1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
• InChIKey: JCMLWGQJPSGGEI-HZAMXZRMSA-N