Ibuprofen-Acyl-?-D-Glucuronide, S-

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-

Structure Search

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

Approval Year

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

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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

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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

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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

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SUBSTANCE RECORD


					BFC9XP4HR9

Ibuprofen-Acyl-?-D-Glucuronide, S-