Analyte Name

BAR-502 3-O-Glucuronide-d5

Molecular Formula

C31 D5 H47 O9

Molecular Weight

573.77

Accurate Mass

573.393

SMILES

[2H]C1([2H])C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C3[C@H](O)[C@H](CC)[C@@H]2C([2H])([2H])[C@]1([2H])O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@H](C)CCO

InChI

InChI=1S/C31H52O9/c1-5-17-21-14-16(39-29-26(36)24(34)25(35)27(40-29)28(37)38)8-11-31(21,4)20-9-12-30(3)18(15(2)10-13-32)6-7-19(30)22(20)23(17)33/h15-27,29,32-36H,5-14H2,1-4H3,(H,37,38)/t15-,16-,17-,18-,19+,20+,21+,22?,23-,24+,25+,26-,27+,29-,30-,31-/m1/s1/i8D2,14D2,16D

IUPAC

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5S,6R,7R,9S,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat