{"id":4,"npaid":"NPA000004","original_name":"Aqabamycin E2","mol_formula":"C16H11N3O5","mol_weight":"325.2800","exact_mass":"325.0699","inchikey":"NMMDNCZQLOFGES-UHFFFAOYSA-N","smiles":"C1=CC=C(C=C1)C2=C(NC(=C2C3=CC(=C(C=C3)O)[N+](=O)[O-])N=O)O","cluster_id":4,"node_id":4,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H11N3O5/c20-12-7-6-10(8-11(12)19(23)24)13-14(9-4-2-1-3-5-9)16(21)17-15(13)18-22/h1-8,17,20-21H","m_plus_h":"326.0772","m_plus_na":"348.0591","origin_reference":{"doi":"10.1038/ja.2010.34","pmid":20431617,"authors":"Al-Zereini, Wael; Yao, Clarisse Blanchine Fotso Fondja; Laatsch, Hartmut; Anke, Heidrun","title":"Aqabamycins A-G: novel nitro maleimides from a marine Vibrio species. I. Taxonomy, fermentation, isolation and biological activities","journal":"Journal of Antibiotics","year":2010,"volume":"63","issue":"6","pages":"297-301"},"origin_organism":{"id":4,"type":"Bacterium","genus":"Vibrio","species":"sp.","taxon":{"id":138,"name":"Vibrio","rank":"genus","taxon_db":"lpsn","external_id":"517157","ncbi_id":662,"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":134,"name":"Vibrionales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135623},{"id":135,"name":"Vibrionaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":641}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2010.34","structure_smiles":"C1=CC=C(C=C1)C2=C(NC(=C2C3=CC(=C(C=C3)O)[N+](=O)[O-])N=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009185"}],"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":"OC1=C(C(=C(N1)N=O)C1=CC(=C(O)C=C1)N(=O)=O)C1=CC=CC=C1","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=NMMDNCZQLOFGES-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":["1-hydroxy-2-unsubstituted benzenoids","Allyl-type 1,3-dipolar organic compounds","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","C-nitro compounds","C-nitroso compounds","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Nitroaromatic compounds","Nitrobenzenes","Nitrophenols","Organic 1,3-dipolar compounds","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic nitroso compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organic zwitterions","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","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","Nitrophenol","Nitrobenzene","Nitroaromatic compound","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Heteroaromatic compound","Organic nitro compound","C-nitro compound","Organic nitroso compound","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Allyl-type 1,3-dipolar organic compound","Organic oxoazanium","C-nitroso compound","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic zwitterion","Organooxygen compound","Organonitrogen 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/C0000141","name":"Nitrophenols","chemont_id":"CHEMONTID:0000141","description":"Compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms."},{"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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/C0003034","name":"C-nitroso compounds","chemont_id":"CHEMONTID:0003034","description":"Nitroso compounds with he general formula RN=O, where R is an organic group."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"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":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","nitrobenzenes (CHEBI:48109)","aromatic compound (CHEBI:33655)","organic aromatic compound (CHEBI:33659)","dipolar compound (CHEBI:51151)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","nitroso compound (CHEBI:35800)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","zwitterion (CHEBI:27369)","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)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organonitrogen compound (CHEBI:35352)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}