4'-METHYL-EPIGALLOCATECHIN-3'-GLUCURONIDE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H24O13
Molecular Weight	496.4182
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 4'-METHYL-EPIGALLOCATECHIN-3'-GLUCURONIDE

Structure Search

SMILES

COC1=C(O)C=C(C=C1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]3OC4=C(C[C@H]3O)C(O)=CC(O)=C4

InChI

InChIKey=DAQFRQALPPBZDR-QVHNSLLPSA-N

InChI=1S/C22H24O13/c1-32-19-11(25)2-7(18-12(26)6-9-10(24)4-8(23)5-13(9)33-18)3-14(19)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5,12,15-18,20,22-29H,6H2,1H3,(H,30,31)/t12-,15+,16+,17-,18-,20+,22-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C22H24O13
Molecular Weight	496.4182
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:40:15 GMT 2023` Edited by `admin` on `Sat Dec 16 09:40:15 GMT 2023`
Record UNII	82L743IJNX
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4'-METHYL-EPIGALLOCATECHIN-3'-GLUCURONIDE

Common Name

English

(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-(3-HYDROXY-2-METHOXY-5-((2R,3R)-3,5,7-TRIHYDROXYCHROMAN-2-YL)PHENOXY)TETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Systematic Name

English

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5-((2R,3R)-3,4-DIHYDRO-3,5,7-TRIHYDROXY-2H-1-BENZOPYRAN-2-YL)-3-HYDROXY-2-METHOXYPHENYL

Common Name

English

Code System Code Type Description

CAS

1038922-75-6

Created by admin on Sat Dec 16 09:40:16 GMT 2023 , Edited by admin on Sat Dec 16 09:40:16 GMT 2023

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PUBCHEM

76972097

Created by admin on Sat Dec 16 09:40:16 GMT 2023 , Edited by admin on Sat Dec 16 09:40:16 GMT 2023

PRIMARY

FDA UNII

82L743IJNX

Created by admin on Sat Dec 16 09:40:16 GMT 2023 , Edited by admin on Sat Dec 16 09:40:16 GMT 2023

PRIMARY

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