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 ACHIRAL
Molecular Formula C20H19NO7S
Molecular Weight 417.432
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of JATRORRHIZINE 3-O-SULFATE

SMILES

COC1=CC2=C(CC[N+]3=CC4=C(C=CC(OC)=C4OC)C=C23)C=C1OS([O-])(=O)=O

InChI

InChIKey=XRANVZBXCJWJNA-UHFFFAOYSA-N
InChI=1S/C20H19NO7S/c1-25-17-5-4-12-8-16-14-10-18(26-2)19(28-29(22,23)24)9-13(14)6-7-21(16)11-15(12)20(17)27-3/h4-5,8-11H,6-7H2,1-3H3

HIDE SMILES / InChI

Molecular Formula C20H20NO7S
Molecular Weight 418.44
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 08:28:57 GMT 2025
Edited
by admin
on Wed Apr 02 08:28:57 GMT 2025
Record UNII
AB869JA7NV
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BERBERINE METABOLITE HM5
Preferred Name English
JATRORRHIZINE 3-O-SULFATE
Common Name English
DIBENZO(A,G)QUINOLIZINIUM, 5,6-DIHYDRO-2,9,10-TRIMETHOXY-3-(SULFOOXY)-
Systematic Name English
5,6-DIHYDRO-2,9,10-TRIMETHOXY-3-(SULFOOXY)DIBENZO(A,G)QUINOLIZINIUM
Systematic Name English
Code System Code Type Description
PUBCHEM
154572878
Created by admin on Wed Apr 02 08:28:57 GMT 2025 , Edited by admin on Wed Apr 02 08:28:57 GMT 2025
PRIMARY
CAS
1334431-48-9
Created by admin on Wed Apr 02 08:28:57 GMT 2025 , Edited by admin on Wed Apr 02 08:28:57 GMT 2025
PRIMARY
FDA UNII
AB869JA7NV
Created by admin on Wed Apr 02 08:28:57 GMT 2025 , Edited by admin on Wed Apr 02 08:28:57 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE