Analyte Name

Taurolithocholic Acid 3-O-Glucuronide Sulfate Disodium Salt

CAS Number

75672-16-1

Molecular Formula

C32 H51 N Na2 O11 S

Molecular Weight

703.792

Accurate Mass

703.298

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O[Na])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)C3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)C(O)[C@H]5O)C(=O)O[Na]

InChI

InChI=1S/C32H53NO11S.2Na/c1-17(4-9-24(34)33-14-15-45(40,41)42)21-7-8-22-20-6-5-18-16-19(10-12-31(18,2)23(20)11-13-32(21,22)3)43-30-27(37)25(35)26(36)28(44-30)29(38)39;;/h17-23,25-28,30,35-37H,4-16H2,1-3H3,(H,33,34)(H,38,39)(H,40,41,42);;/q;2*+1/p-2/t17-,18-,19-,20+,21-,22+,23?,25?,26+,27-,28+,30-,31+,32-;;/m1../s1

IUPAC

[(2S,3S,5R,6R)-6-[[(3R,5R,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sodiooxysulfonylethylamino)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