Analyte Name

(S)-Equol 7-beta-D-Glucuronide-d3 Sodium Salt

Molecular Formula

C21 D3 H18 Na O9

Molecular Weight

443.394

Accurate Mass

443.127

SMILES

[2H]c1c([2H])c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O[Na])c([2H])c3OC[C@@H](Cc13)c4ccc(O)cc4

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-;/m1./s1/i3D,6D,8D;

IUPAC

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S)-5,6,8-trideuterio-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-2-carbonyl]oxysodium

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat