Obeticholic Acid Acyl-Beta-D-glucuronide

Analyte Name

Obeticholic Acid Acyl-beta-D-glucuronide

Molecular Formula

C32H52O10

Molecular Weight

596.75

Accurate Mass

596.36

SMILES

O[C@@H]1CC[C@@]2(C)[C@@]([C@@H](CC)[C@@H](O)[C@]3(18)[C@]2(18)CC[C@@]4(C)[C@@]3(18)CC[C@@]4([C@H](C)CCC(O[C@@H]([C@@H]5O)O[C@H](C(O)=O)[C@@H](O)[C@@H]5O)=O)18)(18)C1

InChI

InChI=1S/C32H52O10/c1-5-17-21-14-16(33)10-12-32(21,4)20-11-13-31(3)18(7-8-19(31)23(20)24(17)35)15(2)6-9-22(34)41-30-27(38)25(36)26(37)28(42-30)29(39)40/h15-21,23-28,30,33,35-38H,5-14H2,1-4H3,(H,39,40)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25+,26+,27-,28+,30-,31-,32-/m1/s1

IUPAC

(2S,3S,4S,5R,6S)-6-(((R)-4-((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopentapmphenanthren-17-yl)pentanoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Storage Temperature

-20">

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

>95% (HPLC)