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Details

Stereochemistry ABSOLUTE
Molecular Formula C19H26O8
Molecular Weight 382.4049
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Ibuprofen-Acyl-?-D-Glucuronide, S-

SMILES

CC(C)CC1=CC=C(C=C1)[C@H](C)C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O

InChI

InChIKey=ABOLXXZAJIAUGR-LEBSGKMFSA-N
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

HIDE SMILES / InChI

Molecular Formula C19H26O8
Molecular Weight 382.4049
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 18:40:04 GMT 2025
Edited
by admin
on Wed Apr 02 18:40:04 GMT 2025
Record UNII
BFC9XP4HR9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(S)-(+)-Ibuprofen acyl-?-D-glucuronide
Preferred Name English
Ibuprofen-Acyl-?-D-Glucuronide, S-
Common Name English
?-D-Glucopyranuronic acid, 1-[?-methyl-4-(2-methylpropyl)benzeneacetate], (S)-
Systematic Name English
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxy}oxane-2-carboxylic acid
Systematic Name English
?-D-Glucopyranuronic acid, 1-[(?S)-?-methyl-4-(2-methylpropyl)benzeneacetate]
Systematic Name English
(S)-Ibuprofen glucuronide
Common Name English
S-Ibuprofen-Acyl-?-D-Glucuronide
Common Name English
Code System Code Type Description
PUBCHEM
92278491
Created by admin on Wed Apr 02 18:40:04 GMT 2025 , Edited by admin on Wed Apr 02 18:40:04 GMT 2025
PRIMARY
FDA UNII
BFC9XP4HR9
Created by admin on Wed Apr 02 18:40:04 GMT 2025 , Edited by admin on Wed Apr 02 18:40:04 GMT 2025
PRIMARY
CAS
98649-76-4
Created by admin on Wed Apr 02 18:40:04 GMT 2025 , Edited by admin on Wed Apr 02 18:40:04 GMT 2025
PRIMARY
EPA CompTox
DTXSID301139429
Created by admin on Wed Apr 02 18:40:04 GMT 2025 , Edited by admin on Wed Apr 02 18:40:04 GMT 2025
PRIMARY
Related Record Type Details
EPIMER -> DIASTEREOISOMER