Analyte Name

Tauro 7alpha-Hydroxy-3-oxo-chol-4-en-24-oic Acid Sodium Salt

Molecular Formula

C26 H40 N Na O6 S

Molecular Weight

517.654

Accurate Mass

517.247

SMILES

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

InChI

InChI=1S/C26H41NO6S.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;/h14,16,19-22,24,29H,4-13,15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,19-,20+,21+,22-,24+,25+,26-;/m1./s1

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat