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Molecule
Ergothioneine
CAS: 497-30-3 · C9H15N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 497-30-3
- Molecular Formula
- C9H15N3O2S
- Molecular Mass
- 229.31 g/mol
Identifiers
CAS Registry Number
497-30-3
SMILES
C[N+](C)(C)[C@@H](Cc1cnc([S-])[nH]1)C(=O)O
InChI Key
SSISHJJTAXXQAX-ZETCQYMHSA-N
InChI
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/s1
Names and Synonyms
- Ergothioneine Common Name
- (2S)-3-(2-Sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate Synonym
- 1H-Imidazole-4-ethanaminium, α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (αS)- Synonym
- 1H-Imidazole-4-ethanaminium, α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, hydroxide, inner salt, (S)- Synonym
- Ammonium, [1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl]trimethyl-, hydroxide, inner salt, L-(+)- Synonym
- Ergothioneine Synonym
- Sympectothion Synonym
- Thiasine Synonym
- Thioneine Synonym
- Histidine, 2-mercapto-, trimethylbetaine Synonym
- Histidine, 2-mercapto-N,N-dimethyl-, betaine Synonym
- L-Ergothioneine Synonym
- 2-Mercapto-N,N-dimethylhistidine methyl ester betaine Synonym
- 2-Mercaptohistidine trimethylbetaine Synonym
- Ergothionine Synonym
- 1H-Imidazole-4-ethanaminium, α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (S)- Synonym
- 2-Mercaptohistidine betaine Synonym
- NSC 7175 Synonym
- Thiotane Synonym
- thiotaine Synonym
- Phytothioneine Synonym
- (S)-5-(2-Carboxy-2-(trimethylammonio)ethyl)-1H-imidazole-2-thiolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.31 g/mol | CAS Common Chemistry |
| 229.305 g/mol | RDKit | |
| 229.298 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ergothioneine | CAS Common Chemistry |
| Canonical SMILES | O=C([O-])C(CC1=CNC(=S)N1)[N+](C)(C)C | CAS Common Chemistry |
| InChI | 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/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 280 °C (decomp) | CAS Common Chemistry |
| Name | Ergothioneine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.98 Ų | RDKit |
| LogP | 0.017399999999999638 | RDKit |
| 0.0174 | RDKit | |
| Molar Refractivity | 57.37890000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 229.08849772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 229.31 g/mol. Edit any field — others recompute live.
