Ergothioneine
Properties
- Molecular formula
- C9H15N3O2S
- Molar mass
- 229.30 g/mol
- Exact mass
- 229.0885 Da
- Melting point
- 280 °C (decomposes)
- logP
- 0.02Crippen estimate
- Polar surface area
- 66.0 Ų
- H-bond donors / acceptors
- 2 / 3
- Rotatable bonds
- 4
- Stereocentres
- Sin SMILES atom order
Identifiers
CAS number
497-30-3SMILES
C[N+](C)(C)[C@@H](Cc1cnc([S-])[nH]1)C(=O)OInChIKey
SSISHJJTAXXQAX-ZETCQYMHSA-NInChI
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/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
20 names · show all
- (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-(+)-
- 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
Work with Ergothioneine
Similar compounds
D-Histidine351-50-835 % similar
Dl-histidine4998-57-635 % similar
Histidine71-00-135 % similar
D-Histidine hydrochloride6341-24-833 % similar
DL-Histidine hydrochloride6459-59-233 % similar
Dl-histidine monohydrochloride monohydrate123333-71-132 % similar
L-Histidine hydrochloride monohydrate5934-29-232 % similar
N-Acetyl-L-histidine2497-02-131 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds