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

Details

Stereochemistry ABSOLUTE
Molecular Formula C42H41O23.Cl
Molecular Weight 949.214
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of MONARDEIN CHLORIDE

SMILES

[Cl-].O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C6=CC=C(O)C=C6)[C@H](O)[C@H]1O

InChI

InChIKey=PRIKENKINTZKRS-RLWLFQCHSA-N
InChI=1S/C42H40O23.ClH/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47;/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50);1H/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-;/m1./s1

HIDE SMILES / InChI

Approval Year

Name Type Language
MONARDEIN CHLORIDE
Common Name English
1-BENZOPYRYLIUM, 5-((4,6-BIS-O-(2-CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-7-HYDROXY-2-(4-HYDROXYPHENYL)-3-((6-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-, CHLORIDE (1:1)
Preferred Name English
Code System Code Type Description
PUBCHEM
90479284
Created by admin on Mon Mar 31 20:34:49 GMT 2025 , Edited by admin on Mon Mar 31 20:34:49 GMT 2025
PRIMARY
FDA UNII
N4093K27NJ
Created by admin on Mon Mar 31 20:34:49 GMT 2025 , Edited by admin on Mon Mar 31 20:34:49 GMT 2025
PRIMARY
CAS
73545-87-6
Created by admin on Mon Mar 31 20:34:49 GMT 2025 , Edited by admin on Mon Mar 31 20:34:49 GMT 2025
PRIMARY
EPA CompTox
DTXSID80475095
Created by admin on Mon Mar 31 20:34:49 GMT 2025 , Edited by admin on Mon Mar 31 20:34:49 GMT 2025
PRIMARY