CAS Registry Number®
497-30-3
CAS Name
Ergothioneine
Molecular Formula
C9H15N3O2S
Compound Properties
-
Melting Point (1)
280 °C (decomp)
Source(s)
- (1) Hunter, G.; Canadian Journal of Research, Section E: Medical Sciences, (1949), 27E, 226-9, CAplus
Other Names and Identifiers
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
InChIKey
InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N
SMILES
[C@@H](CC=1NC(=S)NC1)([N@@+](C)(C)C)C([O-])=O
Canonical SMILES
O=C([O-])C(CC1=CNC(=S)N1)[N+](C)(C)C
Other Names for this Substance
- 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
- (2S)-3-(2-Sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate
- ErgoActive
- L-(+)-Ergothionene
- MeSH ID: D004880
Deleted or Replaced CAS Registry Numbers
616-50-2, 644-57-5, 6330-63-8
