(R,S)-Equol 7-beta-D-Glucuronide Sodium Salt

Analyte Name

(R,S)-Equol 7-beta-D-Glucuronide sodium salt

Molecular Formula

C21 H21 O9 . Na

Molecular Weight

440.38

Accurate Mass

440.1083

SMILES

[Na+].O[C@H]1[C@H](Oc2ccc3CC(COc3c2)c4ccc(O)cc4)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)[O-]

InChI

InChI=1S/C21H22O9.Na/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27;/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27);/q;+1/p-1/t12?,16-,17-,18+,19-,21+;/m0./s1

IUPAC

sodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)chroman-7-yl]oxy-tetrahydropyran-2-carboxylate

Alternate CAS Number

(S)-isomer free acid: 38482-82-5; (R)-isomer free acid: 428438-41-9

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family

Daidzein

Purity

>95% (HPLC)