Ergothioneine
A L-histidine derivative that is Nα,Nα,Nα-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. — ChEBI
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Identity & molecular properties
Source-linked values| CAS number | 497-30-3 | ChEBI ↗ |
| Molecular formula | C9H15N3O2S | ChEBI ↗ |
| Molar mass | 229.305 g/mol | ChEBI ↗ |
| Monoisotopic mass | 229.0885 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:4828 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 229.30 g/mol | PubChem ↗ |
| Exact mass | 229.08849790 Da | PubChem ↗ |
| Computed XLogP | 0.3 | PubChem ↗ |
| Topological polar surface area (Ų) | 96.3 | PubChem ↗ |
| H-bond donors | 2 | PubChem ↗ |
| H-bond acceptors | 3 | PubChem ↗ |
| Rotatable bonds | 3 | PubChem ↗ |
PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.
Names & structural identifiers
Copy any identifierergothioneine(2S)-3-(2-mercapto-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoateSSISHJJTAXXQAX-ZETCQYMHSA-NC[N+](C)(C)[C@@H](Cc1cnc(S)n1)C(=O)[O-]InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1Names & synonyms
Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.
Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.
Mass ↔ amount of substance
Calculated from sourced massUses 229.305 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsCNSOHCalculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.
Research & patent references
Selected source associationsSources & record history
Checked 27 Sep 2026Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0
PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.