2-[[(3alpha,5beta)-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Amino]-Ethanesulfonic Acid
[CAS# 15324-65-9]

Identification

• Name: 2-[[(3alpha,5beta)-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Amino]-Ethanesulfonic Acid
• Synonyms: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3-Sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-1-Oxopentyl]Amino]Ethanesulfonic Acid; 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3-Sulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Pentanoyl]Amino]Ethanesulfonic Acid; 3Alpha-Sulfatolithocholyltaurine
• Molecular Weight: 563.76
• CAS Registry Number: 15324-65-9
• SMILES: [C@H](CCC(=O)NCC[S](O)(=O)=O)(C)[C@@H]4[C@]3(C)[C@H]([C@H]2[C@@H]([C@]1(C)[C@@H](C[C@H](O[S](O)(=O)=O)CC1)CC2)CC3)CC4
• InChI: 1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
• InChIKey: HSNPMXROZIQAQD-GBURMNQMSA-N

Properties

• Density: 1.319g/cm³ (Cal.)