Analyte Name

Glycolithocholic Acid-3-O-beta-glucuronide Disodium Salt

CAS Number

75672-15-0

Molecular Formula

C32 H49 N Na2 O10

Molecular Weight

653.712

Accurate Mass

653.315

SMILES

C[C@H](CCC(=O)NCC(=O)O[Na])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)C(O)[C@H]5O)C(=O)O[Na]

InChI

InChI=1S/C32H51NO10.2Na/c1-16(4-9-23(34)33-15-24(35)36)20-7-8-21-19-6-5-17-14-18(10-12-31(17,2)22(19)11-13-32(20,21)3)42-30-27(39)25(37)26(38)28(43-30)29(40)41;;/h16-22,25-28,30,37-39H,4-15H2,1-3H3,(H,33,34)(H,35,36)(H,40,41);;/q;2*+1/p-2/t16-,17-,18-,19+,20-,21+,22+,25?,26+,27-,28+,30-,31+,32-;;/m1../s1

IUPAC

[(2S,3S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-[(2-oxo-2-sodiooxyethyl)amino]pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carbonyl]oxysodium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat