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Sodium tauroglycocholate (41945-48-6) IR2
Product NameSodium tauroglycocholate
CAS41945-48-6
Molecular FormulaC28H48N2O8S.Na
Molecular Weight595.75
InChIInChI=1/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/q;+1/p-1/t16-,17+,18-,19-,20?,21?,22-,23+,26?,27+,28-;/s3
InChIKey PUODKHBECQMSKY-DUFRZVTNNA-M
Smiles[Na+].C(S([O-])(=O)=O)CNC(CNC(=O)CC[C@@H](C)[C@@H]1[C@]2([C@@H](O)CC3[C@]4(C)[C@]([H])(C[C@@H](O)C3C2CC1)C[C@H](O)CC4)C)=O |&1:15,17,18,19,23,25,28,35,r|
