Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C37H30O17
Molecular Weight	746.6239
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate

Structure Search

SMILES

O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C3=C4O[C@@H]([C@@H](CC4=C(O)C=C3O)OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C=C6)C7=CC(O)=C(O)C(O)=C7

InChI

InChIKey=LQQNPVZIFKLQPE-RGOYVLDUSA-N

InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C37H30O17
Molecular Weight	746.6239
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 15:32:58 GMT 2023` Edited by `admin` on `Sat Dec 16 15:32:58 GMT 2023`
Record UNII	22RQB22ZCB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Epigallocatechin-(4beta->8)-epicatechin 3-O-gallate

Common Name

English

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl]3,4,5-trihydroxybenzoate

Systematic Name

English

Benzoic acid, 3,4,5-trihydroxy-, 2′-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-3,5,5′,7,7′-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8′-bi-2H-1-benzopyran]-3′-yl ester, [2R-[2α,3α,4β(2′R*,3′R*)]]-

Systematic Name

English

Benzoic acid, 3,4,5-trihydroxy-, (2R,2′R,3R,3′R,4R)-2′-(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-3,5,5′,7,7′-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8′-bi-2H-1-benzopyran]-3′-yl ester

Common Name

English

(2R,2′R,3R,3′R,4R)-2′-(3,4-Dihydroxyphenyl)-3,3′,4,4′-tetrahydro-3,5,5′,7,7′-pentahydroxy-2-(3,4,5-trihydroxyphenyl)[4,8′-bi-2H-1-benzopyran]-3′-yl 3,4,5-trihydroxybenzoate

Systematic Name

English

Code System Code Type Description

FDA UNII

22RQB22ZCB

Created by admin on Sat Dec 16 15:32:58 GMT 2023 , Edited by admin on Sat Dec 16 15:32:58 GMT 2023

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CAS

126715-82-0

Created by admin on Sat Dec 16 15:32:58 GMT 2023 , Edited by admin on Sat Dec 16 15:32:58 GMT 2023

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PUBCHEM

442678

Created by admin on Sat Dec 16 15:32:58 GMT 2023 , Edited by admin on Sat Dec 16 15:32:58 GMT 2023

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EPA CompTox

DTXSID60331903

Created by admin on Sat Dec 16 15:32:58 GMT 2023 , Edited by admin on Sat Dec 16 15:32:58 GMT 2023

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