HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Histidine-betaine
Hercynine · Histidine-betaine · L-Hercynine · N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine · N(alpha),N(alpha),N(alpha)-trimethyl-L-histidinium(1+) · (S)-3-(1H-Imidazol-5-yl)-2-(trimethylammonio)propanoate · (alphaS)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium inner salt · (S) -3- (1H imidazol-5-yl) -2-trimethylammonium) propionic acid internal salt
Identifikatoren & physikalische Daten
| CAS No. | 534-30-5 |
|---|---|
| Summenformel | C9H15N3O2 |
| Durchschnittliche Molmasse | 197,23 g/mol |
| Monoisotopische Masse | 197,11642673 g/mol |
| SMILES | C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] |
| InChIKey | GPPYTCRVKHULJH-QMMMGPOBSA-N |
| PubChem CID | 5459798 |
| ChEBI | CHEBI:15781 |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 207 |
| Schmelzpunkt | 237-238° (dec) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Methanol (Slightly), Water (Slightly) |
| Aggregatzustand | Solid |
| Farbe | Off-White to Pale Yellow |
| Stabilität | Hygroscopic |
| InChI | InChI=1/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/s3 |
| InChIKey | GPPYTCRVKHULJH-SBYBRXNCNA-N |
| SMILES | [C@H](C(=O)[O-])([N+](C)(C)C)CC1NC=NC=1 |&1:0,r| |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
L-Hercynine is a precursor of L-(+)-Ergothioneine (E600000); a natural molecule isolated from the rye ergot fungus and later identified in rat erythrocytes and liver and in numerous other animal tissues. Its antioxidizing properties may afford the compound therapeutic potential or it may be used as a food additive or in cosmetics.