Taurocholic Acid Sodium Salt Hydrate

Analyte Name

Taurocholic Acid Sodium Salt Hydrate

CAS Number

345909-26-4

Molecular Formula

C26 H44 N O7 S . Na . 2 H2 O

Molecular Weight

573.72

Accurate Mass

573.2947

SMILES

O.O.[Na+].C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

InChI

InChI=1S/C26H45NO7S.Na.2H2O/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);;2*1H2/q;+1;;/p-1/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-;;;/m1.../s1

IUPAC

sodium;2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;dihydrate

Alternate CAS Number

Anhydrous free acid: 81-24-3

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

Purity

>95% (HPLC)