Analyte Name

Taurochenodeoxycholic Acid-3-O-beta-glucuronide Dipotassium Salt

CAS Number

75672-23-0

Molecular Formula

C31 H49 K2 N O12 S

Molecular Weight

737.982

Accurate Mass

737.225

SMILES

C[C@H](CCC(=O)NCS(=O)(=O)O[K])[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)O[C@@H]5O[C@@H]([C@@H](O)C(O)[C@H]5O)C(=O)O[K]

InChI

InChI=1S/C31H51NO12S.2K/c1-15(4-7-22(34)32-14-45(40,41)42)18-5-6-19-23-20(9-11-31(18,19)3)30(2)10-8-17(12-16(30)13-21(23)33)43-29-26(37)24(35)25(36)27(44-29)28(38)39;;/h15-21,23-27,29,33,35-37H,4-14H2,1-3H3,(H,32,34)(H,38,39)(H,40,41,42);;/q;2*+1/p-2/t15-,16-,17-,18-,19+,20+,21-,23+,24?,25+,26-,27+,29-,30+,31-;;/m1../s1

IUPAC

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

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat