Taurolithocholic Acid-d5 (sodium salt)

More details:

• Systematic name

  Sodium 2-{[(3beta,5beta)-3-hydroxy-24-oxo(2,2,3,4,4-~2~H_5_)cholan-24-yl]amino}ethanesulfonate

• SMILES

  [Na+].[2H][C@]1(O)C([2H])([2H])[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](CC[C@H]43)[C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]2(C)CC1([2H])[2H]

• Std. InChi

  InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/q;+1/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1/i10D2,16D2,19D;

• Std. InChIKey

  YAERYJYXPRIDTO-CQRAWABASA-M

• Cite this record

  CSID:90606604, http://www.chemspider.com/Chemical-Structure.90606604.html (accessed 17:03, Jul 8, 2024)