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Substance Name: Ibuprofen acyl glucuronide
RN: 115075-59-7
InChIKey: ABOLXXZAJIAUGR-JPMMFUSZSA-N

Note

  • Metabolite of ibuprofen; 13% of ibuprofen administered to humans is excreted in urine as its acyl glucuronide.

Molecular Formula

  • C19-H26-O8

Molecular Weight

  • 382.406
 
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Names and Synonyms

Name of Substance

  • Ibuprofen acyl glucuronide

Systematic Name

  • beta-D-Glucopyranuronic acid, 1-(alpha-methyl-4-(2-methylpropyl)benzeneacetate)

Registry Numbers

CAS Registry Number

  • 115075-59-7

System Generated Number

  • 0115075597

Structure Descriptors

InChI

1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1

InChIKey

ABOLXXZAJIAUGR-JPMMFUSZSA-N

Smiles

O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C(=O)O)OC([C@@H](c1ccc(cc1)CC(C)C)C)=O