Bisphenol A-d6 Beta-D-Glucuronide

Analyte Name

Bisphenol A beta-D-Monoglucuronide dimethyl-d6

CAS Number

1610029-53-2

Molecular Formula

C21 2H6 H18 O8

Molecular Weight

410.45

Accurate Mass

410.1848

SMILES

[2H]C([2H])([2H])C(c1ccc(O)cc1)(c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)cc2)C([2H])([2H])[2H]

InChI

InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1/i1D3,2D3

IUPAC

(2S,3S,4S,5R,6S)-6-[4-[1,1,1,3,3,3-hexadeuterio-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Alternate CAS Number

267244-08-6

Unlabelled CAS Number

267244-08-6

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite; Stable Isotope Labelled

Product Format

Neat

API Family

Bisphenol A