Analyte Name

Glycoursodeoxycholic Acid 3-Sulfate Disodium Salt

CAS Number

71781-63-0

Molecular Formula

C26 H41 N O8 S . 2 Na

Molecular Weight

573.65

Accurate Mass

573.235

SMILES

[Na+].[Na+].C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]

InChI

InChI=1S/C26H43NO8S.2Na/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28;;/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34);;/q;2*+1/p-2/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-;;/m1.

IUPAC

disodium;2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat