2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3-(sulfooxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic Acid Trimethylamine Salt

CAS: 15324-65-9

Ref. TR-D182685

Product Information

• Name: 2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3-(sulfooxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic Acid Trimethylamine Salt
• Synonyms: 2-[[(3α,5β)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino]ethanesulfonic acid, 2-{[(3Alpha,5Beta,8Xi,9Xi,14Xi)-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Amino}Ethanesulfonic Acid, 2-{[(3Alpha,5Beta,9Xi)-24-Oxo-3-(Sulfooxy)Cholan-24-Yl]Amino}Ethanesulfonic Acid, 3α-Hydroxy-5β-cholanoyltaurine 3-sulfate, Ethanesulfonic acid, 2-[[(3α,5β)-24-oxo-3-(sulfooxy)cholan-24-yl]amino]-, Sulfolithocholyltaurine, Sulfotaurolithocholic acid, Taurine, N-(3α-hydroxy-5β-cholan-24-oyl)-, hydrogen sulfate (ester), Taurolithocholic acid 3-sulfate, Taurolithocholic acid 3α-sulfate, Taurolithocholic acid sulfate, Taurosulfolithocholic acid
• CAS: 15324-65-9

Description

Applications 2-((4R)-4-((3R,5R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3-(sulfooxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic Acid Trimethylamine Salt is an intermediate in the synthesis of Disodium salt of Taurolithocholic Acid Sulfate (T009115), a metabolite of bile acids. Sulfation is a major metabolic pathway involved in the elimination and detoxification of bile acids (BAs).
References Kawamata, Y., et al.: J. Biol. Chem., 278, 9435 (2003); Alnouti, Y., et al.: Toxicol. Sci., 108, 225 (2009); Griffiths, W., et al.: J. Lipid Res., 51, 23 (2010); Huang, J., et al.: Xenobiotica, 2010, 40, 184 (2010);

• Brand: TRC

Chemical properties

• Molecular weight: 563.77 + 59.11
• Formula: C₂₆H₄₅NO₈S₂•C₃H₉N
• InChI: InChI=1S/C26H45NO8S2.C3H9N/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;1-4(2)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34);1-3H3/t17-,18-,19-,20?,21-,22+,23+,25+,26-;/m1./s1
• InChI key: InChIKey=IJLJPQWRMRSTFP-LLYZOZCRSA-N
• SMILES: CN(C)C.C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2C3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C