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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H37NO9
Molecular Weight 483.5528
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-HYDROXYPENBUTOLOL-2'-GLUCURONIDE

SMILES

CC(C)(C)NC[C@@]([H])(COc1ccc(cc1C2CCCC2)O)O[C@@]3([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O3)O)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 483.5528
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 Fri Jun 25 22:35:40 UTC 2021
Edited
by admin
on Fri Jun 25 22:35:40 UTC 2021
Record UNII
5716N2X49I
Record Status Validated (UNII)
Record Version
  • Download
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 Fri Jun 25 22:35:40 UTC 2021 , Edited by admin on Fri Jun 25 22:35:40 UTC 2021
PRIMARY
EPA CompTox
112160-84-6
Created by admin on Fri Jun 25 22:35:40 UTC 2021 , Edited by admin on Fri Jun 25 22:35:40 UTC 2021
PRIMARY
FDA UNII
5716N2X49I
Created by admin on Fri Jun 25 22:35:40 UTC 2021 , Edited by admin on Fri Jun 25 22:35:40 UTC 2021
PRIMARY
PUBCHEM
13933751
Created by admin on Fri Jun 25 22:35:40 UTC 2021 , Edited by admin on Fri Jun 25 22:35:40 UTC 2021
PRIMARY
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PARENT -> CONJUGATE
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA; URINE