Analyte Name

Taurochenodeoxycholic Acid-D4 (taurine-D4) Sodium Salt

Molecular Formula

C26 D4 H40 N O6 S . Na

Molecular Weight

525.7101

Accurate Mass

525.3038

SMILES

[Na+].[2H]C([2H])(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[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/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1/i12D2,13D2;

IUPAC

sodium;1,1,2,2-tetradeuterio-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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

6009-98-9

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