Taurodeoxycholic Acid 3-SO4 Sodium Salt

Analyte Name

3-Sulfo-taurocholic Acid Disodium Salt

CAS Number

71781-33-4

Molecular Formula

C26 H43 N Na2 O10 S2

Molecular Weight

639.73

Accurate Mass

639.212

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O[Na])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(=O)(=O)O[Na]

InChI

InChI=1S/C26H45NO10S2.2Na/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(37-39(34,35)36)12-16(25)13-21(24)28;;/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1

IUPAC

[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sodiooxysulfonylethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxysodium

Country of Origin

CANADA

Product Format

Neat