Analyte Name

Taurohyodeoxycholic Acid 3-O-beta-Glucuronide

Molecular Formula

C32 H53 N O12 S

Molecular Weight

675.828

Accurate Mass

675.329

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@H]3C[C@H](O)[C@@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

InChI

InChI=1S/C32H53NO12S/c1-16(4-7-24(35)33-12-13-46(41,42)43)19-5-6-20-18-15-23(34)22-14-17(8-10-32(22,3)21(18)9-11-31(19,20)2)44-30-27(38)25(36)26(37)28(45-30)29(39)40/h16-23,25-28,30,34,36-38H,4-15H2,1-3H3,(H,33,35)(H,39,40)(H,41,42,43)/t16-,17?,18+,19-,20?,21+,22+,23+,25+,26+,27-,28+,30-,31-,32-/m1/s1

IUPAC

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(5R,6S,8S,9S,10R,13R,17R)-6-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)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]oxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat