Back to Search
Ergothioneine
CAS: 497-30-3 | C9H15N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
497-30-3
Molecular Formula:
C9H15N3O2S
Molecular Mass:
229.31 g/mol
Names and Synonyms:
Ergothioneine
(2S)-3-(2-Sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate
1H-Imidazole-4-ethanaminium, α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (αS)-
1H-Imidazole-4-ethanaminium, α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, hydroxide, inner salt, (S)-
Ammonium, [1-carboxy-2-(2-mercaptoimidazol-4-yl)ethyl]trimethyl-, hydroxide, inner salt, L-(+)-
Ergothioneine
Sympectothion
Thiasine
Thioneine
Histidine, 2-mercapto-, trimethylbetaine
Histidine, 2-mercapto-N,N-dimethyl-, betaine
L-Ergothioneine
2-Mercapto-N,N-dimethylhistidine methyl ester betaine
2-Mercaptohistidine trimethylbetaine
Ergothionine
1H-Imidazole-4-ethanaminium, α-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, inner salt, (S)-
2-Mercaptohistidine betaine
NSC 7175
Thiotane
thiotaine
Phytothioneine
(S)-5-(2-Carboxy-2-(trimethylammonio)ethyl)-1H-imidazole-2-thiolate
Identifiers:
SMILES:
C[N+](C)(C)[C@@H](Cc1cnc([S-])[nH]1)C(=O)O
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
Key Properties
Melting Point
280 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.31 g/mol | CAS Common Chemistry |
| 229.305 g/mol | RDKit | |
| 229.08849772 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 57.37890000000002 | RDKit |
