QUERCETIN 3-O-.BETA.-D-GLUCURONIDE METHYL ESTER

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

Structure Search

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

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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


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THEOBROMA GRANDIFLORUM SEED

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

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.

Amount: