U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H22O13
Molecular Weight 482.3916
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of EPIGALLOCATECHIN-7-GLUCURONIDE

SMILES

O[C@@H]1CC2=C(O[C@@H]1C3=CC(O)=C(O)C(O)=C3)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C2O

InChI

InChIKey=DMDNCGKEYCRXOR-CVPXIJHMSA-N
InChI=1S/C21H22O13/c22-9-3-7(32-21-17(29)15(27)16(28)19(34-21)20(30)31)4-13-8(9)5-12(25)18(33-13)6-1-10(23)14(26)11(24)2-6/h1-4,12,15-19,21-29H,5H2,(H,30,31)/t12-,15+,16+,17-,18-,19+,21-/m1/s1

HIDE SMILES / InChI

Molecular Formula C21H22O13
Molecular Weight 482.3916
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
629O3H07D9
Record Status Validated (UNII)
Record Version