Analyte Name

Tauro-7alpha,12alpha-dihydroxy-3-oxo-4-cholenoic-d4 Sodium Salt Acid

Molecular Formula

C26 D4 H36 N Na O7 S

Molecular Weight

537.678

Accurate Mass

537.267

SMILES

[2H]C([2H])(NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C([2H])([2H])S(=O)(=O)O[Na]

InChI

InChI=1S/C26H41NO7S.Na/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;/h12,15,18-22,24,29-30H,4-11,13-14H2,1-3H3,(H,27,31)(H,32,33,34);/q;+1/p-1/t15-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1/i10D2,11D2;

IUPAC

[1,1,2,2-tetradeuterio-2-[[(4R)-4-[(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethyl]sulfonyloxysodium

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat