4-HYDROXYPENBUTOLOL-2'-GLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H37NO9
Molecular Weight	483.5519
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4-HYDROXYPENBUTOLOL-2'-GLUCURONIDE

Structure Search

SMILES

CC(C)(C)NC[C@@H](COC1=C(C=C(O)C=C1)C2CCCC2)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O

InChI

InChIKey=ZRAGJXLAAQJFJR-YEKYASBRSA-N

InChI=1S/C24H37NO9/c1-24(2,3)25-11-15(33-23-20(29)18(27)19(28)21(34-23)22(30)31)12-32-17-9-8-14(26)10-16(17)13-6-4-5-7-13/h8-10,13,15,18-21,23,25-29H,4-7,11-12H2,1-3H3,(H,30,31)/t15-,18-,19-,20+,21-,23+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C24H37NO9
Molecular Weight	483.5519
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 `Sat Dec 16 11:13:02 GMT 2023` Edited by `admin` on `Sat Dec 16 11:13:02 GMT 2023`
Record UNII	5716N2X49I
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-HYDROXYPENBUTOLOL-2'-GLUCURONIDE

Common Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(2-CYCLOPENTYL-4-HYDROXYPHENOXY)-1-(((1,1-DIMETHYLETHYL)AMINO)METHYL)ETHYL, (S)

Systematic Name

English

4'-HYDROXYPENBUTOLOL-2-GLUCURONIDE

Common Name

English

Code System Code Type Description

CAS

112160-84-6

Created by admin on Sat Dec 16 11:13:02 GMT 2023 , Edited by admin on Sat Dec 16 11:13:02 GMT 2023

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EPA CompTox

DTXSID70149930

Created by admin on Sat Dec 16 11:13:02 GMT 2023 , Edited by admin on Sat Dec 16 11:13:02 GMT 2023

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FDA UNII

5716N2X49I

Created by admin on Sat Dec 16 11:13:02 GMT 2023 , Edited by admin on Sat Dec 16 11:13:02 GMT 2023

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PUBCHEM

13933751

Created by admin on Sat Dec 16 11:13:02 GMT 2023 , Edited by admin on Sat Dec 16 11:13:02 GMT 2023

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4-HYDROXYPENBUTOLOL

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4-HYDROXYPENBUTOLOL

PARENT -> CONJUGATE

Related Record Type Details


					78W62V43DY

PENBUTOLOL

PARENT -> METABOLITE

Comments:

The oxidized metabolite itself is avidly conjugated, such that conjugates of 4-hydroxy penbutolol but not unconjugated 4-hydroxy penbutolol are present in serum