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Taurolithocholic acid sodium salt(6042-32-6) IR1
Product NameTaurolithocholic acid sodium salt
CAS6042-32-6
Molecular FormulaC26H44NNaO5S
Molecular Weight505.69
InChIInChI=1/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-;/s3
InChIKey YAERYJYXPRIDTO-XPEMJQSWNA-M
Smiles[C@@]12([H])CC[C@H]([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])CC[C@@]21[H].[Na+] |&1:0,4,5,18,22,24,28,31,35,r|
