U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H20O10
Molecular Weight 432.3775
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-2-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)PHENYL

SMILES

O[C@H]1[C@H](OC2=CC(O)=CC=C2C(=O)\C=C\C3=CC=C(O)C=C3)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

InChI

InChIKey=HLAHQDLBJBNZIA-DQYPHISWSA-N
InChI=1S/C21H20O10/c22-11-4-1-10(2-5-11)3-8-14(24)13-7-6-12(23)9-15(13)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-9,16-19,21-23,25-27H,(H,28,29)/b8-3+/t16-,17-,18+,19-,21+/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H20O10
Molecular Weight 432.3775
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 07:05:17 GMT 2025
Edited
by admin
on Wed Apr 02 07:05:17 GMT 2025
Record UNII
SG5R9D9KEX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ISOLIQUIRITIGENIN METABOLITE MG4
Preferred Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-HYDROXY-2-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)PHENYL
Systematic Name English
5-HYDROXY-2-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
Code System Code Type Description
CAS
1084629-09-3
Created by admin on Wed Apr 02 07:05:17 GMT 2025 , Edited by admin on Wed Apr 02 07:05:17 GMT 2025
PRIMARY
PUBCHEM
156596511
Created by admin on Wed Apr 02 07:05:17 GMT 2025 , Edited by admin on Wed Apr 02 07:05:17 GMT 2025
PRIMARY
FDA UNII
SG5R9D9KEX
Created by admin on Wed Apr 02 07:05:17 GMT 2025 , Edited by admin on Wed Apr 02 07:05:17 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
IN VITRO