U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C24H35NO8
Molecular Weight 465.5375
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-DEHYDROPENBUTOLOL 2-GLUCURONIDE

SMILES

CC(C)(C)NC=C(COc1ccccc1C2CCCC2)O[C@@]3([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O3)O)O)O

InChI

InChIKey=UPSDNBCAXQUGKP-KHYDEXNFSA-N
InChI=1S/C24H35NO8/c1-24(2,3)25-12-15(32-23-20(28)18(26)19(27)21(33-23)22(29)30)13-31-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-12,14,18-21,23,25-28H,4-5,8-9,13H2,1-3H3,(H,29,30)/t18-,19-,20+,21-,23+/m0/s1

HIDE SMILES / InChI

Molecular Formula C24H35NO8
Molecular Weight 465.5375
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 02:15:29 UTC 2021
Edited
by admin
on Sat Jun 26 02:15:29 UTC 2021
Record UNII
PLE3FG4R6N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-DEHYDROPENBUTOLOL 2-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 1-((2-CYCLOPENTYLPHENOXY)METHYL)-2-((1,1-DIMETHYLETHYL)AMINO)ETHENYL
Systematic Name English
Code System Code Type Description
FDA UNII
PLE3FG4R6N
Created by admin on Sat Jun 26 02:15:29 UTC 2021 , Edited by admin on Sat Jun 26 02:15:29 UTC 2021
PRIMARY
PUBCHEM
91810605
Created by admin on Sat Jun 26 02:15:29 UTC 2021 , Edited by admin on Sat Jun 26 02:15:29 UTC 2021
PRIMARY
CAS
112829-48-8
Created by admin on Sat Jun 26 02:15:29 UTC 2021 , Edited by admin on Sat Jun 26 02:15:29 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE