Analyte Name

Steviol-13CD2 Acyl Glucuronide

Molecular Formula

13C C25 D2 H36 O9

Molecular Weight

497.579

Accurate Mass

497.267

SMILES

[2H][13C](=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@H]2CC[C@]1(O)C3)[2H]

InChI

InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16-,17-,18+,19-,21-,23+,24+,25+,26-/m0/s1/i1+1D2

IUPAC

(2S,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13S)-14-(dideuterio(113C)methylidene)-13-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Unlabelled CAS Number

885044-59-7

SIL Type

Carbon, Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat