U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

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

SMILES

O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C3=C(O)C=C(O)C4=C3O[C@@H]([C@@H](C4)OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC=C(O)C(O)=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
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
22RQB22ZCB
Record Status Validated (UNII)
Record Version