1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,inner salt, hydrate (1:2), (aS)-
PubChem CID: 3032311
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| Compound Synonyms | 58511-63-0, 1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,inner salt, hydrate (1:2), (aS)-, Ergothionein, Orgothionenine, SCHEMBL2215409, SCHEMBL20609504, BCP30888, AKOS037654000, KS-1468, L-(+)-Ergothioneine, 2-Thiol-L-histidine-betaine, l-Thioneine |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | SSISHJJTAXXQAX-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Compound Name | 1H-Imidazole-4-ethanaminium,a-carboxy-2,3-dihydro-N,N,N-trimethyl-2-thioxo-,inner salt, hydrate (1:2), (aS)- |
| Description | Orgothionenine belongs to histidine and derivatives class of compounds. Those are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Orgothionenine is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Orgothionenine can be found in oat, which makes orgothionenine a potential biomarker for the consumption of this food product. |
| Exact Mass | 229.088 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.088 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 229.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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) |
| Smiles | C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-] |
| Xlogp | 0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C9H15N3O2S |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all