{"id":24788,"npaid":"NPA024788","original_name":"Tropodithietic acid","mol_formula":"C8H4O3S2","mol_weight":"212.2510","exact_mass":"211.9602","inchikey":"BLFCMITWMARUSM-UHFFFAOYSA-N","smiles":"C1=CC(=O)C(=C2C(=C1)SS2)C(=O)O","cluster_id":7560,"node_id":5174,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H4O3S2/c9-4-2-1-3-5-7(13-12-5)6(4)8(10)11/h1-3H,(H,10,11)","m_plus_h":"212.9675","m_plus_na":"234.9494","origin_reference":{"doi":"10.1128/aem.70.4.2560-2565.2003","pmid":15066861,"authors":"Brinkhoff T; Bach G; Heidorn T; Liang L; Schlingloff A; Simon M","title":"Antibiotic production by a Roseobacter clade-affiliated species from the German Wadden Sea and its antagonistic effects on indigenous isolates.","journal":"Applied and Environmental Microbiology","year":2004,"volume":"70","issue":"4","pages":"2560-2565"},"origin_organism":{"id":8304,"type":"Bacterium","genus":"Roseobacter","species":"sp.","taxon":{"id":46,"name":"Roseobacter","rank":"genus","taxon_db":"lpsn","external_id":"516504","ncbi_id":2433,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":38,"name":"Rhodobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":204455},{"id":39,"name":"Rhodobacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":31989}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1128/aem.70.4.2560-2565.2003","structure_smiles":"C1=CC(=O)C(=C2C(=C1)SS2)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000932"},{"external_db_name":"npmrd","external_db_code":"NP0005236"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001650","name":"Tropones","chemont_id":"CHEMONTID:0001650","description":"Compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group."},"smiles":"OC(=O)C1=C2SSC2=CC=CC1=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=BLFCMITWMARUSM-UHFFFAOYSA-N","subclass":null,"ancestors":["Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Tropones"],"superclass":{"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."},"description":"This compound belongs to the class of organic compounds known as tropones. These are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.","substituents":["Tropone","Heteroaromatic compound","Cyclic ketone","Organoheterocyclic compound","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001650","name":"Tropones","chemont_id":"CHEMONTID:0001650","description":"Compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","cyclic ketone (CHEBI:3992)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tropolones and derivatives (Shikimate)"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Tropolones"]}}