Bisphenol A-13C12 Beta-D-Glucuronide

Analyte Name

Bisphenol A-13C12 beta-D-Glucuronide

CAS Number

1313730-08-3

Molecular Formula

13C12 C9 H24 O8

Molecular Weight

416.32

Accurate Mass

416.1874

SMILES

CC(C)([13c]1[13cH][13cH][13c](O)[13cH][13cH]1)[13c]2[13cH][13cH][13c](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)[13cH][13cH]2

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/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1

IUPAC

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-(4-hydroxy(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl)propan-2-yl](1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-trien-1-yl]oxyoxane-2-carboxylic acid

Unlabelled CAS Number

267244-08-6

SIL Type

Carbon

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

Purity

>95% (HPLC)