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Tauroursodeoxycholic acid sodium salt(35807-85-3) IR1
Product NameTauroursodeoxycholic acid sodium salt
CAS35807-85-3
Molecular FormulaC26H46NNaO6S
Molecular Weight523.7
InChIInChI=1/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17?,18-,19-,20?,21?,22+,24?,25+,26-;/s3
InChIKey IYPNVUSIMGAJFC-CVTVWGDPNA-M
Smiles[Na+].S(CCNC(=O)CC[C@@H](C)[C@@H]1[C@]2(CCC3[C@]4(C)C(C[C@@H](C3C2CC1)O)C[C@H](O)CC4)C)([O-])(=O)=O |&1:9,11,12,16,20,27,r|
