{"id":5113,"npaid":"NPA005113","original_name":"Thiolutin","mol_formula":"C8H8N2O2S2","mol_weight":"228.2980","exact_mass":"228.0027","inchikey":"MHMRAFONCSQAIA-UHFFFAOYSA-N","smiles":"CC(=O)NC1=C2C(=CSS2)N(C1=O)C","cluster_id":2556,"node_id":1997,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)","m_plus_h":"229.0100","m_plus_na":"250.9919","origin_reference":{"doi":"10.5281/zenodo.3541206","pmid":14847786,"authors":"COHEN, R","title":"Four new fungicides for Coccidioides immitis: 1. Sodium caprylate. 2. Ethyl vanillate 3. Fradicin. 4. Thiolutin","journal":"Archives of Pediatrics","year":1951,"volume":"68","issue":"6","pages":"259-264"},"origin_organism":{"id":2730,"type":"Bacterium","genus":"Streptomyces","species":"luteosporeus","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"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":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541206","structure_smiles":"CC(=O)NC1=C2C(=CSS2)N(C1=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001193"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005435935%3%Thiolutin"},{"external_db_name":"npmrd","external_db_code":"NP0005120"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},"smiles":"CN1C(=O)C(NC(C)=O)=C2SSC=C12","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=MHMRAFONCSQAIA-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003282","name":"N-arylamides","chemont_id":"CHEMONTID:0003282","description":"Organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group."},"ancestors":["1,2-dithioles","Acetamides","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dithioles","Heteroaromatic compounds","Hydrocarbon derivatives","Lactams","N-acetylarylamines","N-arylamides","N-methylpyrroles","N-substituted pyrroles","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrroles","Secondary carboxylic acid amides","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004707","name":"Organic nitrogen compounds","chemont_id":"CHEMONTID:0004707","description":"Organic compounds containing a nitrogen atom."},"description":"This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.","substituents":["N-acetylarylamine","N-methylpyrrole","Substituted pyrrole","Pyrrole","1,2-dithiole","Dithiole","Acetamide","Heteroaromatic compound","Carboxamide group","Secondary carboxylic acid amide","Lactam","Organoheterocyclic compound","Carboxylic acid derivative","Azacycle","Carbonyl group","Organopnictogen compound","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004506","name":"N-acetylarylamines","chemont_id":"CHEMONTID:0004506","description":"Acetamides where one or more amide hydrogens is substituted by an aryl group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002809","name":"N-methylpyrroles","chemont_id":"CHEMONTID:0002809","description":"Organic heterocyclic compounds containing a N-methylated pyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003624","name":"1,2-dithioles","chemont_id":"CHEMONTID:0003624","description":"Compounds containing a 5-membered unsaturated ring with three carbon atoms and two adjacent sulfur atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","acetamides (CHEBI:22160)","dithiole (CHEBI:38081)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","N-acetylarylamine (CHEBI:13790)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","aromatic amide (CHEBI:62733)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}