Analyte Name

Obeticholic Acid 3-O-Acyl-beta-D-glucuronide

CAS Number

2270232-93-2

Molecular Formula

C32H52O10

Molecular Weight

596.75

Accurate Mass

596.36

SMILES

[H][C@]12[C@@]([C@@](CC[C@@]3([C@@H](CCC(O)=O)C)[H])([H])[C@]3(C)CC2)([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O[C@@H]([C@@H]5O)O[C@H](C(O)=O)[C@@H](O)[C@@H]5O)CC[C@@]41C

InChI

InChI=1S/C32H52O10/c1-5-17-21-14-16(41-30-27(38)25(36)26(37)28(42-30)29(39)40)10-12-32(21,4)20-11-13-31(3)18(15(2)6-9-22(33)34)7-8-19(31)23(20)24(17)35/h15-21,23-28,30,35-38H,5-14H2,1-4H3,(H,33,34)(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,6R)-6-(((3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-6-ethyl-7-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat