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Details

Stereochemistry ABSOLUTE
Molecular Formula C22H20O13
Molecular Weight 492.3864
Optical Activity ( - )
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of QUERCETIN 3-O-.BETA.-D-GLUCURONIDE METHYL ESTER

SMILES

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

InChI

InChIKey=DAKHAONGVOPWRO-NTKSAMNMSA-N
InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17+,20-,22+/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H20O13
Molecular Weight 492.3864
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 10:05:41 GMT 2023
Edited
by admin
on Sat Dec 16 10:05:41 GMT 2023
Record UNII
NR6BBU6Z38
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
QUERCETIN 3-O-.BETA.-D-GLUCURONIDE METHYL ESTER
Common Name English
METHYL QUERCITIN GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-1-BENZOPYRAN-3-YL, METHYL ESTER
Common Name English
QUERCETIN 3-O-.BETA.-D-GLUCURONIDE 6''-METHYL ESTER
Common Name English
QUERCETIN 3-(6-METHYLGLUCURONIDE)
Common Name English
METHYL (2S,3S,4S,5R,6S)-6-((2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL)OXY)-3,4,5-TRIHYDROXYOXANE-2-CARBOXYLATE
Systematic Name English
Code System Code Type Description
CAS
79543-28-5
Created by admin on Sat Dec 16 10:05:41 GMT 2023 , Edited by admin on Sat Dec 16 10:05:41 GMT 2023
PRIMARY
FDA UNII
NR6BBU6Z38
Created by admin on Sat Dec 16 10:05:41 GMT 2023 , Edited by admin on Sat Dec 16 10:05:41 GMT 2023
PRIMARY
PUBCHEM
21722016
Created by admin on Sat Dec 16 10:05:41 GMT 2023 , Edited by admin on Sat Dec 16 10:05:41 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> CONSTITUENT ALWAYS PRESENT
The compound was screened for it's antioxidant capacity in the DPPH assay, and displayed a high antioxidant activity, with IC50 value of 41.6 uM.