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

Details

Stereochemistry ABSOLUTE
Molecular Formula C24H22O15
Molecular Weight 550.4225
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of QUERCETIN 3-O-.BETA.-D-(6''-O-MALONYL)-GLUCOSIDE

SMILES

O[C@H]1[C@H](O)[C@@H](O)[C@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C4=CC=C(O)C(O)=C4)O[C@@H]1COC(=O)CC(O)=O

InChI

InChIKey=NBQPHANHNTWDML-UJKBSQBPSA-N
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1

HIDE SMILES / InChI

Molecular Formula C24H22O15
Molecular Weight 550.4225
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 Dec 16 00:21:42 UTC 2023
Edited
by admin
on Sat Dec 16 00:21:42 UTC 2023
Record UNII
665V8QQD5I
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
QUERCETIN 3-O-.BETA.-D-(6''-O-MALONYL)-GLUCOSIDE
Common Name English
QUERCETIN 3-O-(6''-O-MALONYL)-.BETA.-D-GLUCOSIDE
Common Name English
QUERCETIN 3-O-(6''-MALONYLGLUCOSIDE)
Common Name English
4H-1-BENZOPYRAN-4-ONE, 3-((6-O-(2-CARBOXYACETYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-
Systematic Name English
QUERCETIN 3-O-(6-O-MALONYL)-.BETA.-D-GLUCOSIDE
Common Name English
Code System Code Type Description
CAS
96862-01-0
Created by admin on Sat Dec 16 00:21:43 UTC 2023 , Edited by admin on Sat Dec 16 00:21:43 UTC 2023
PRIMARY
EPA CompTox
DTXSID20914276
Created by admin on Sat Dec 16 00:21:43 UTC 2023 , Edited by admin on Sat Dec 16 00:21:43 UTC 2023
PRIMARY
FDA UNII
665V8QQD5I
Created by admin on Sat Dec 16 00:21:43 UTC 2023 , Edited by admin on Sat Dec 16 00:21:43 UTC 2023
PRIMARY
PUBCHEM
5282159
Created by admin on Sat Dec 16 00:21:43 UTC 2023 , Edited by admin on Sat Dec 16 00:21:43 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT
Repeated chromatography of the n-BuOH soluble fraction yielded the compound.