Analyte Name

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

CAS Number

75672-43-4

Molecular Formula

C31 H49 K2 N O13 S

Molecular Weight

753.981

Accurate Mass

753.22

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]3C[C@H](O)[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)C(O)[C@H]5O)C(=O)O[K]

InChI

InChI=1S/C31H51NO13S.2K/c1-14(4-7-22(35)32-13-46(41,42)43)17-5-6-18-23-19(12-21(34)31(17,18)3)30(2)9-8-16(10-15(30)11-20(23)33)44-29-26(38)24(36)25(37)27(45-29)28(39)40;;/h14-21,23-27,29,33-34,36-38H,4-13H2,1-3H3,(H,32,35)(H,39,40)(H,41,42,43);;/q;2*+1/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24?,25+,26-,27+,29-,30+,31-;;/m1../s1

IUPAC

[(2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-(potassiooxysulfonylmethylamino)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]oxypotassium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat