12-Hydroxy Taurolithocholic Acid-2,2,3,4,4-d5 O-3-Glucuronide Dipotassium Salt

Analyte Name

12-Hydroxy Taurolithocholic Acid-2,2,3,4,4-d5 O-3-Glucuronide Dipotassium Salt

Molecular Formula

C32H46D5NO12S.2K

Molecular Weight

757.04

Accurate Mass

756.27

SMILES

O=C(O[K])[C@@H]1OC(O[C@@]2(C([2H])(C[C@@]3(C)[C@]([H])(CCC4[C@@]5(CC[C@]([H])([C@H](C)CCC(NCCS(=O)(O[K])=O)=O)[C@@]5(C)[C@@H](O)CC43)[H])C2([2H])[2H])[2H])[2H])[C@@H](O)[C@H](O)[C@H]1O

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/i10D2,14D2,18D;;

IUPAC

potassium (2R,3R,4R,5S)-3,4,5-trihydroxy-6-(((3R,5R,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-((R)-5-oxo-5-((2-sulfonatoethyl)amino)pentan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl-2,2,3,4,4-d5)oxy)tetrahydro-2H-pyran-2-carboxylate

Unlabelled CAS Number

75672-37-6; free acid: 99794-80-6

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat