Analyte Name

Bempedoic Acid Mono-acyl-beta-D-glucuronide Sodium Salt

Molecular Formula

C25H42Na2O11

Molecular Weight

564.58

Accurate Mass

564.25

SMILES

O=C(O[Na])C(CCCCCC(O)CCCCCC(C)(C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O[Na])=O)O1)=O)C)(C)C

InChI

InChI=1S/C25H44O11.2Na/c1-24(2,22(32)33)13-9-5-7-11-15(26)12-8-6-10-14-25(3,4)23(34)36-21-18(29)16(27)17(28)19(35-21)20(30)31;;/h15-19,21,26-29H,5-14H2,1-4H3,(H,30,31)(H,32,33);;/q;2*+1/p-2/t15?,16-,17-,18+,19-,21-;;/m0../s1

IUPAC

sodium (2S,3S,4S,5R,6S)-6-((14-carboxylato-8-hydroxy-2,2,14-trimethylpentadecanoyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Country of Origin

CANADA

Product Format

Neat