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Sodium taurocholate(145-42-6) 1H NMR
Product NameSodium taurocholate
CAS145-42-6
Molecular FormulaC26H45NO7S.Na
Molecular Weight538.69
InChIInChI=1/C26H45NO7S.Na/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-;/s3
InChIKey JAJWGJBVLPIOOH-IYVVSTAFNA-M
Smiles[C@@]12([H])[C@H](O)CC3C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCC(=O)NCCS([O-])(=O)=O.[Na+] |&1:0,2,7,11,13,16,18,20,23,25,r|
