Ursodeoxycholic Acid-3-O-Beta-D-glucuronide Disodium Salt

Analyte Name

Ursodeoxycholic Acid-3-O-beta-D-glucuronide Disodium Salt

CAS Number

75672-30-9

Molecular Formula

C30H46Na2O10

Molecular Weight

612.66

Accurate Mass

612.29

SMILES

C[C@@]12[C@]3([H])[C@]([C@H](C[C@]1([H])C[C@@H](CC2)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C([O-])=O)O)([H])[C@@]5([H])[C@](CC3)([C@@](CC5)([H])[C@H](C)CCC([O-])=O)C.[Na+].[Na+]

InChI

InChI=1S/C30H48O10.2Na/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38;;/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38);;/q;2*+1/p-2/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-;;/m1../s1

IUPAC

sodium (2S,3S,4S,5R,6R)-6-(((3R,5R,7S,8R,9S,10S,13R,14S,17R)-17-((R)-4-carboxylatobutan-2-yl)-7-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Alternate CAS Number

Free Acid: 129121-77-3

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat