Analyte Name

Estrone beta-D-Glucuronide sodium salt

CAS Number

15087-01-1

Molecular Formula

C24 H29 O8 . Na

Molecular Weight

468.47

Accurate Mass

468.176

SMILES

[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)[O-])ccc34)[C@@H]1CCC2=O

InChI

InChI=1S/C24H30O8.Na/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30;/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30);/q;+1/p-1/t14-,15-,16+,18+,19+,20-,21+,23-,24+;/m1./s1

IUPAC

sodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

Alternate CAS Number

Free acid: 2479-90-5

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Estrone

Purity

>95% (HPLC)