1.0 2010-04-08 22:06:09 UTC 2025-11-18 22:55:37 UTC FDB004241 Orgothionenine 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. C9H15N3O2S 229.299 229.088497429 3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate 3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate C[N+](C)(C)C(CC1=CNC(S)=N1)C([O-])=O 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) SSISHJJTAXXQAX-UHFFFAOYSA-N belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives 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. Histidine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Alpha amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acid salts Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Imidazolethiones Imidazolyl carboxylic acids and derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Thioureas 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 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 logp -0.52 ALOGPS logs -3.86 ALOGPS solubility 3.93e-02 g/l ALOGPS logp -4.3 ChemAxon pka_strongest_acidic 1.87 ChemAxon pka_strongest_basic 5.07 ChemAxon iupac 3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate ChemAxon average_mass 229.299 ChemAxon mono_mass 229.088497429 ChemAxon smiles C[N+](C)(C)C(CC1=CNC(S)=N1)C([O-])=O ChemAxon formula C9H15N3O2S ChemAxon 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) ChemAxon inchikey SSISHJJTAXXQAX-UHFFFAOYSA-N ChemAxon polar_surface_area 68.81 ChemAxon refractivity 81.8 ChemAxon polarizability 23.57 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1286839 Specdb::MsMs 1286840 Specdb::MsMs 1286841 Specdb::MsMs 1401637 Specdb::MsMs 1401638 Specdb::MsMs 1401639 Oat Type 1 specific Avena sativa 4498