Analyte Name

Oleanolic Acid-d3 3-O-Glucuronide

Molecular Formula

C36 D3 H53 O9

Molecular Weight

635.843

Accurate Mass

635.411

SMILES

[2H]C1([2H])C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)C(C)(C)C1([2H])O[C@@H]6O[C@@H]([C@@H](O)C(O)C6O)C(=O)O

InChI

InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23?,24?,25-,26?,27-,29+,33-,34+,35+,36-/m0/s1/i11D2,23D

IUPAC

(2S,3S,6R)-6-[[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-2,2,3-trideuterio-4,4,6a,6b,11,11,14b-heptamethyl-1,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Unlabelled CAS Number

26020-14-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat