Ergothioneine
precursor
Showing entry for Ergothioneine
Identification
- PhytoHub ID
- PHUB002396
- Name
- Ergothioneine
- Systematic Name
- (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
- Synonyms
- 2 Thiol L histidine betaine
- 2-Thiol-L-histidine-betaine
- Ergothioneine
- Thioneine
- CAS Number
- 497-30-3
- Average Mass
- 229.3
- Monoisotopic Mass
- 229.088497909
- Chemical Formula
- C9H15N3O2S
- IUPAC Name
- (2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate
- InChI Key
- SSISHJJTAXXQAX-ZETCQYMHSA-N
- InChI Identifier
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
- SMILES
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
- Structure
Structure for Ergothioneine
Calculated Properties
- Solubility (ALOGPS)
- 5.94e-02 g/l
- LogS (ALOGPS)
- -3.68
- LogP (ALOGPS)
- -1.72
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 64.19
- Refractivity
- 84.8711
- Polarizability
- 23.45377825134843
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 3.489266415614524
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 5351619
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amino acids
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Amino acid metabolites
- Metabolite Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- Histidine and derivatives
- Alternative Parent Names
- ["Aralkylamines", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acid salts", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Imidazolethiones", "Imidazolyl carboxylic acids and derivatives", "L-alpha-amino acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Organic salts", "Organopnictogen compounds", "Tetraalkylammonium salts", "Thioureas"]
- External Descriptor Annotations
- ["L-histidine derivative", "amino-acid betaine"]
- Substituent Names
- ["Alpha-amino acid", "Amine", "Aralkylamine", "Aromatic heteromonocyclic compound", "Azacycle", "Azole", "Carbonyl group", "Carboxylic acid", "Carboxylic acid salt", "Heteroaromatic compound", "Histidine or derivatives", "Hydrocarbon derivative", "Imidazole", "Imidazole-2-thione", "Imidazolyl carboxylic acid derivative", "L-alpha-amino acid", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Quaternary ammonium salt", "Tetraalkylammonium salt", "Thiourea"]
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available