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NIH3D

Ergothioneine

PubChem 5351619
was used by NIH 3D workflows to automatically generate models for
cgimene1
Created:
8/24/25
Submitted:
10/7/26
Published:
10/7/26

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Learn more about NIH 3D workflow outputs

3DPX-022890

Licensing:

CC-BY
276
67
Version 2

Category

Small Molecules
Small Molecules
Description

Ergothioneine is a L-histidine derivative that is Nalpha,Nalpha,Nalpha-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has a role as an antioxidant, a chelator, a xenobiotic metabolite, a plant metabolite and a fungal metabolite. It is an amino-acid betaine, a sulfur-containing amino acid and a L-histidine derivative. It is a conjugate base of an ergothioneine(1+). It is a tautomer of an ergothioneine thione form.
https://pubchem.ncbi.nlm.nih.gov/image/imagefly.cgi?cid=5351619&width=400&height=400