{"id":9446,"npaid":"NPA009446","original_name":"Ovothiol A","mol_formula":"C7H11N3O2S","mol_weight":"201.2510","exact_mass":"201.0572","inchikey":"XWKKYVJREGXHFO-UHFFFAOYSA-N","smiles":"CN1C=NC(=C1CC(C(=O)O)N)S","cluster_id":3909,"node_id":2921,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)","m_plus_h":"202.0645","m_plus_na":"224.0464","origin_reference":{"doi":"10.1111/j.1432-1033.1994.tb20013.x","pmid":8076641,"authors":"Spies, Hendrik S. C.; Steenkamp, Daniel J.","title":"Thiols of Intracellular Pathogens. Identification of Ovothiol A in Leishmania Donovani and Structural Analysis of a Novel Thiol from Mycobacterium Bovis","journal":"European Journal of Biochemistry","year":1994,"volume":"224","issue":"1","pages":"203-213"},"origin_organism":{"id":960,"type":"Bacterium","genus":"Mycobacterium","species":"bovis","taxon":{"id":314,"name":"Mycobacterium","rank":"genus","taxon_db":"lpsn","external_id":"516137","ncbi_id":1763,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":313,"name":"Mycobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1762}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1111/j.1432-1033.1994.tb20013.x","structure_smiles":"CN1C=NC(=C1CC(C(=O)O)N)S","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022724"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CN1C=NC(S)=C1CC(N)C(O)=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=XWKKYVJREGXHFO-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Histidine and derivatives","Hydrocarbon derivatives","Imidazoles","Imidazolyl carboxylic acids and derivatives","Monoalkylamines","Monocarboxylic acids and derivatives","N-substituted imidazoles","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Primary amines","Substituted imidazoles","Thiols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as histidine and derivatives. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid (CHEBI:33704)","imidazolyl carboxylic acid (CHEBI:38307)","aralkylamine (CHEBI:18000)","imidazoles (CHEBI:24780)","organic aromatic compound (CHEBI:33659)","amino acid (CHEBI:33709)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","thiol (CHEBI:29256)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","histidine derivative (CHEBI:24599)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","organosulfur compound (CHEBI:33261)","oxygen molecular entity (CHEBI:25806)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Aminoacids"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}