Rubusoside (13CD2)

Analyte Name

Rubusoside (13CD2)

Molecular Formula

13C C31 D2 H48 O13

Molecular Weight

645.737

Accurate Mass

645.341

SMILES

[2H][13C](=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]2CC[C@@]1(C3)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[2H]

InChI

InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1/i1+1D2

IUPAC

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-14-(dideuterio(113C)methylidene)-5,9-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

SIL Type

Carbon, Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat