Analyte Name

Glycochenodeoxycholic-d5 Acid-3-O-beta-glucuronide Disodium Salt

Molecular Formula

C32H44D5NNa2O11

Molecular Weight

674.74

Accurate Mass

674.34

SMILES

O=C(NCC(O[Na])=O)CC[C@@H](C)[C@](CC1)([H])[C@]2(C)[C@]1([H])[C@]3([H])[C@H](O)C[C@]4([H])C([2H])([2H])[C@@](O[C@H]5[C@H](O)C(O)[C@H](O)[C@@H](C(O[Na])=O)O5)([2H])C([2H])([2H])C[C@]4(C)[C@@]3([H])CC2

InChI

InChI=1S/C32H51NO11.2Na/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42;;/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42);;/q;2*+1/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25?,26+,27-,28+,30-,31+,32-;;/m1../s1/i8D2,12D2,17D;;

IUPAC

ß-D-Glucopyranosiduronic acid, (3a,5ß,7a)-24-[(carboxymethyl)amino]-7-hydroxy-24-oxocholan-3-yl, disodium salt (9CI)

Alternate CAS Number

Free Acid: 79254-98-1

Unlabelled CAS Number

75672-22-9

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

>95% (HPLC)