{"id":33165,"npaid":"NPA033165","original_name":"Tetrachlorizine","mol_formula":"C18H10Cl4N2O4","mol_weight":"460.1000","exact_mass":"457.9395","inchikey":"OWMICGQRWGEBSE-DAFODLJHSA-N","smiles":"O=C(/C=C/C1=C(O)C=CC(C(=O)C2=CC(Cl)=C(Cl)[NH]2)=C1O)C1=CC(Cl)=C(Cl)[NH]1","cluster_id":9555,"node_id":6396,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H10Cl4N2O4/c19-9-5-11(23-17(9)21)14(26)4-1-7-13(25)3-2-8(15(7)27)16(28)12-6-10(20)18(22)24-12/h1-6,23-25,27H/b4-1+","m_plus_h":"458.9468","m_plus_na":"480.9287","origin_reference":{"doi":"10.1021/jacs.0c12415","pmid":33656337,"authors":"Purdy, Trevor N; Kim, Min Cheol; Cullum, Reiko; Fenical, William; Moore, Bradley S","title":"Discovery and Biosynthesis of Tetrachlorizine Reveals Enzymatic Benzylic Dehydrogenation via an ortho-Quinone Methide.","journal":"Journal of the American Chemical Society","year":2021,"volume":"143","issue":"10","pages":"3682-3686"},"origin_organism":{"id":10728,"type":"Bacterium","genus":"Unknown","species":"sp. AJS-327","taxon":{"id":243,"name":"Actinomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":2037,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/jacs.0c12415","structure_smiles":"O=C(/C=C/C1=C(O)C=CC(C(=O)C2=CC(Cl)=C(Cl)[NH]2)=C1O)C1=CC(Cl)=C(Cl)[NH]1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002096"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"OC1=C(\\C=C\\C(=O)C2=CC(Cl)=C(Cl)N2)C(O)=C(C=C1)C(=O)C1=CC(Cl)=C(Cl)N1","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=OWMICGQRWGEBSE-DAFODLJHSA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acryloyl compounds","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Amines","Aryl ketones","Aryl-phenylketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Chloroalkenes","Dialkylamines","Enones","Haloalkenes","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Phenylketones","Pyrroles","Secondary amines","Substituted pyrroles","Vinyl chlorides","Vinyl halides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as aryl-phenylketones. 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