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Sodium dehydrocholate (145-41-5) IR1
Product NameSodium dehydrocholate
CAS145-41-5
Molecular FormulaC24H34O5.Na
Molecular Weight425.51
InChIInChI=1/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/s3
InChIKey FKJIJBSJQSMPTI-DVNZLDICNA-M
Smiles[C@@]12([H])C(=O)C[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC(=O)[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCC([O-])=O.[Na+] |&1:0,5,12,14,19,21,24,26,r|
