Analyte Name

Taurolithocholic Acid-D4 (taurine-D4) Sodium Salt

Molecular Formula

C26 D4 H40 N O5 S . Na

Molecular Weight

509.7107

Accurate Mass

509.3089

SMILES

[Na+].[2H]C([2H])(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([2H])([2H])S(=O)(=O)[O-]

InChI

InChI=1S/C26H45NO5S.Na/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32);/q;+1/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1/i14D2,15D2;

IUPAC

sodium;1,1,2,2-tetradeuterio-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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

Unlabelled CAS Number

6042-32-6

SIL Type

Deuterium

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

99 atom % D, min 98% Chemical Purity