{"id":20410,"npaid":"NPA020410","original_name":"Pyrrolomycin E","mol_formula":"C12H7Cl3N2O4","mol_weight":"349.5570","exact_mass":"347.9471","inchikey":"ZWKHFNKKZRTSHH-UHFFFAOYSA-N","smiles":"CC1=C(NC(=C1[N+](=O)[O-])C(=O)C2=CC(=CC(=C2O)Cl)Cl)Cl","cluster_id":6451,"node_id":2830,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H7Cl3N2O4/c1-4-9(17(20)21)8(16-12(4)15)11(19)6-2-5(13)3-7(14)10(6)18/h2-3,16,18H,1H3","m_plus_h":"348.9544","m_plus_na":"370.9363","origin_reference":{"doi":"10.7164/antibiotics.36.1263","pmid":6685720,"authors":"Ezaki, N; Koyama, M; Shomura, T; Tsuruoka, T; Inouye, S","title":"Pyrrolomycins C, D and E, new members of pyrrolomycins","journal":"Journal of Antibiotics","year":1983,"volume":"36","issue":"10","pages":"1263-1267"},"origin_organism":{"id":5799,"type":"Bacterium","genus":"Actinosporangium","species":"vitaminophilium SF-2080","taxon":{"id":277,"name":"Actinosporangium","rank":"genus","taxon_db":"lpsn","external_id":"515044","ncbi_id":null,"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":"10.7164/antibiotics.36.1263","structure_smiles":"CC1=C(NC(=C1[N+](=O)[O-])C(=O)C2=CC(=CC(=C2O)Cl)Cl)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021928"}],"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":"CC1=C(Cl)NC(C(=O)C2=C(O)C(Cl)=CC(Cl)=C2)=C1N(=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=ZWKHFNKKZRTSHH-UHFFFAOYSA-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":["Allyl-type 1,3-dipolar organic compounds","Aryl chlorides","Aryl halides","Aryl ketones","Aryl-phenylketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","C-nitro compounds","Carbonyl compounds","Chemical entities","Chlorobenzenes","Chlorophenols","Dichlorobenzenes","Halobenzenes","Halophenols","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Nitroaromatic compounds","O-chlorophenols","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","P-chlorophenols","Phenols","Phenylketones","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Substituted pyrroles","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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Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monochlorophenol (CHEBI:38857)","aromatic compound (CHEBI:33655)","dichlorobenzene (CHEBI:23697)","carbonyl compound (CHEBI:36586)","pyrroles (CHEBI:26455)","organochlorine compound (CHEBI:36683)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic aromatic compound (CHEBI:33659)","dipolar compound (CHEBI:51151)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic ketone (CHEBI:76224)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","phenols (CHEBI:33853)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","nitro compound (CHEBI:35715)","benzenes (CHEBI:22712)","organohalogen compound (CHEBI:36684)","organic heterocyclic compound (CHEBI:24532)","haloarene (CHEBI:50887)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrrole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Proline alkaloids"]}}