{"id":18752,"npaid":"NPA018752","original_name":"Pyrrolnitrin","mol_formula":"C10H6Cl2N2O2","mol_weight":"257.0760","exact_mass":"255.9806","inchikey":"QJBZDBLBQWFTPZ-UHFFFAOYSA-N","smiles":"C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl","cluster_id":5941,"node_id":3459,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H","m_plus_h":"256.9879","m_plus_na":"278.9698","origin_reference":{"doi":"10.1080/00021369.1964.10858275","pmid":null,"authors":"Arima, Kei; Imanaka, Hiroshi; Kousaka, Masanobu; Fukuta, Akio; Tamura, Gakuzo","title":"Pyrrolnitrin, a new antibiotic substance, produced by Pseudomonas","journal":"Agricultural and Biological Chemistry","year":1964,"volume":"28","issue":"8","pages":"575-576"},"origin_organism":{"id":164,"type":"Bacterium","genus":"Pseudomonas","species":"sp.","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":["10.1016/s0040-4039(00)90255-7","10.1248/yakushi1947.86.2_159"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/00021369.1964.10858275","structure_smiles":"C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000924"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004746756%3%Pyrrolnitrin;3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole_HCD30"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004746757%3%Pyrrolnitrin;3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole_HCD40"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004746758%3%Pyrrolnitrin;3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole_HCD50"},{"external_db_name":"npmrd","external_db_code":"NP0062267"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},"smiles":"[O-][N+](=O)C1=C(C=CC=C1Cl)C1=CNC=C1Cl","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=QJBZDBLBQWFTPZ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},"ancestors":["Allyl-type 1,3-dipolar organic compounds","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","C-nitro compounds","Chemical entities","Chlorobenzenes","Halobenzenes","Heteroaromatic compounds","Hydrocarbon derivatives","Nitroaromatic compounds","Nitrobenzenes","Organic 1,3-dipolar compounds","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Phenylpyrroles","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.","substituents":["3-phenylpyrrole","Nitrobenzene","Nitroaromatic compound","Chlorobenzene","Halobenzene","Aryl chloride","Aryl halide","Monocyclic benzene moiety","Benzenoid","Heteroaromatic compound","Organic nitro compound","C-nitro compound","Propargyl-type 1,3-dipolar organic compound","Allyl-type 1,3-dipolar organic compound","Azacycle","Organic oxoazanium","Organic 1,3-dipolar compound","Organonitrogen compound","Organochloride","Organohalogen compound","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002334","name":"Phenylpyrroles","chemont_id":"CHEMONTID:0002334","description":"Polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000036","name":"Nitrobenzenes","chemont_id":"CHEMONTID:0000036","description":"Compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004612","name":"Nitroaromatic compounds","chemont_id":"CHEMONTID:0004612","description":"C-nitro compounds where the nitro group is C-substituted with an aromatic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001508","name":"Organic oxoazanium compounds","chemont_id":"CHEMONTID:0001508","description":"Organic compounds comprising the oxoazanium cation, with the formula N+=O."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:32079","annotations":["C-nitro compound","indole alkaloid","monochlorobenzenes","ring assembly","pyrroles"]},{"source":"META CYC","source_id":"CPD-12776","annotations":["a chloroaromatic compound"]}],"predicted_chebi_terms":["nitrobenzenes (CHEBI:48109)","aromatic compound (CHEBI:33655)","organochlorine compound (CHEBI:36683)","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)","pyrroles (CHEBI:26455)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","nitro compound (CHEBI:35715)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrrole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Proline alkaloids"]}}