Analyte Name

12-Hydroxy Taurolithocholic Acid O-3-Glucuronide Dipotassium Salt

CAS Number

75672-37-6

Molecular Formula

C32 H51 K2 N O12 S

Molecular Weight

752.008

Accurate Mass

751.241

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O[K])[C@H]1CC[C@H]2C3CC[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](O)[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O[K]

InChI

InChI=1S/C32H53NO12S.2K/c1-16(4-9-24(35)33-12-13-46(41,42)43)20-7-8-21-19-6-5-17-14-18(10-11-31(17,2)22(19)15-23(34)32(20,21)3)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);;/q;2*+1/p-2/t16-,17-,18-,19?,20-,21+,22?,23+,25+,26+,27-,28+,30-,31+,32-;;/m1../s1

IUPAC

2-[[(4R)-4-[(3R,5R,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,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]ethylsulfonyloxypotassium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat