4-Trifluoromethylumbelliferyl Beta-D-Glucuronide Potassium Salt

Analyte Name

4-Trifluoromethylumbelliferyl beta-D-Glucuronide potassium salt

CAS Number

143547-78-8

Molecular Formula

C16 H12 F3 O9 . K

Molecular Weight

444.35

Accurate Mass

444.007

SMILES

[K+].O[C@@H]1[C@@H](O)[C@H](Oc2ccc3C(=CC(=O)Oc3c2)C(F)(F)F)O[C@@H]([C@H]1O)C(=O)[O-]

InChI

InChI=1S/C16H13F3O9.K/c17-16(18,19)7-4-9(20)27-8-3-5(1-2-6(7)8)26-15-12(23)10(21)11(22)13(28-15)14(24)25;/h1-4,10-13,15,21-23H,(H,24,25);/q;+1/p-1/t10-,11-,12+,13-,15+;/m0./s1

IUPAC

potassium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylate

Alternate CAS Number

Free acid: 116523-84-3

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

Purity

>95% (HPLC)