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| CAS No.: | 497-30-3 |
|---|---|
| Name: | L-(+)-ERGOTHIONEINE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C9H15N3O2S |
| Molecular Weight: | 229.303 |
| Synonyms: | 1H-Imidazole-4-ethanaminium,a-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-(+)- (8CI);1H-Imidazole-4-ethanaminium, a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-, innersalt, (S)-;2-Mercapto-N,N-dimethylhistidine methyl ester betaine;2-Mercaptohistidine betaine;2-Mercaptohistidine trimethylbetaine;Ergothioneine; |
| EINECS: | 207-843-5 |
| Density: | 1.2541 (rough estimate) |
| Melting Point: | 275-277 °C (dec.) |
| Appearance: | White solid |
| PSA: | 100.97000 |
| LogP: | 0.77420 |
| Conditions | Yield |
|---|---|
| Stage #1: potassium thiocyanate; C8H16N2O3 In water at 85 - 90℃; Stage #2: With hydrogenchloride In ethanol; water at 30℃; Reagent/catalyst; | 1.1 g |
ergothioneine
L-ergothioneine disulfide
| Conditions | Yield |
|---|---|
| With formic acid; copper(II) sulfate at 25℃; for 0.5h; |
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The CAS register number of 1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,inner salt, (aS)- is 497-30-3. It also can be called as 2-Mercaptohistidine trimethylbetaine and the IUPAC name about this chemical is 3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate. The molecular formula about this chemical is C9H15N3O2S and the molecular weight is 229.30. It belongs to the following product categories which include Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds and so on. This chemical is 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.
Physical properties about 1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,inner salt, (aS)- are: (1)ACD/LogP: -3.07; (2)ACD/LogD (pH 5.5): -2.47; (3)ACD/LogD (pH 7.4): -2.47; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.03; (7)ACD/KOC (pH 7.4): 2.03; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 75.87 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N\C(=C/N1)C[C@@H](C([O-])=O)[N+](C)(C)C
(2)InChI: InChI=1/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
(3)InChIKey: SSISHJJTAXXQAX-ZETCQYMHBA
(4)Std. 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
(5)Std. InChIKey: SSISHJJTAXXQAX-ZETCQYMHSA-N
