Analyte Name

19-Noretiocholanolone-d5 Glucuronide

Molecular Formula

C24H31D5O8

Molecular Weight

457.57

Accurate Mass

457.27

SMILES

[H][C@@]12C([2H])([2H])[C@@](O[C@@H]3O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)([2H])C([2H])([2H])C[C@]1([H])[C@]4([H])[C@@]([C@@](CCC5=O)([H])[C@]5(C)CC4)([H])CC2

InChI

InChI=1S/C24H36O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h11-16,18-21,23,26-28H,2-10H2,1H3,(H,29,30)/t11-,12-,13+,14-,15-,16+,18+,19+,20-,21?,23-,24?/m1/s1/i3D2,10D2,12D

IUPAC

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(((3R,5R,8R,9R,10S,13S,14S)-13-methyl-17-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl-2,2,3,4,4-d5)oxy)tetrahydro-2H-pyran-2-carboxylic acid

Unlabelled CAS Number

294213-87-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity; Stable Isotope Labelled

Product Format

Neat