{"id":9711,"npaid":"NPA009711","original_name":"Marinoaziridine B","mol_formula":"C13H14N2O","mol_weight":"214.2680","exact_mass":"214.1106","inchikey":"IVKJBOFMNLMFIA-GFCCVEGCSA-N","smiles":"CC1([C@H](N1)C2=CC(=O)NC3=CC=CC=C32)C","cluster_id":3992,"node_id":2977,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H14N2O/c1-13(2)12(15-13)9-7-11(16)14-10-6-4-3-5-8(9)10/h3-7,12,15H,1-2H3,(H,14,16)/t12-/m1/s1","m_plus_h":"215.1179","m_plus_na":"237.0998","origin_reference":{"doi":"10.1016/j.chembiol.2015.07.014","pmid":26299672,"authors":"Choi, Eun Ju; Nam, Sang-Jip; Paul, Lauren; Beatty, Deanna; Kauffman, Christopher A; Jensen, Paul R; Fenical, William","title":"Previously Uncultured Marine Bacteria Linked to Novel Alkaloid Production.","journal":"Chemistry & Biology","year":2015,"volume":"22","issue":"9","pages":"1270-1279"},"origin_organism":{"id":1273,"type":"Bacterium","genus":"Mooreia","species":"alkaloidigena CNX-216","taxon":{"id":354,"name":"Mooreia","rank":"genus","taxon_db":"lpsn","external_id":"518338","ncbi_id":1522130,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":345,"name":"Cytophagia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":768503},{"id":346,"name":"Cytophagales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":768507},{"id":353,"name":"Mooreiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1522129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.chembiol.2015.07.014","structure_smiles":"CC1([C@H](N1)C2=CC(=O)NC3=CC=CC=C32)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014633"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"CC1(C)N[C@@H]1c1cc(O)nc2ccccc12","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=IVKJBOFMNLMFIA-GFCCVEGCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000056","name":"Quinolones and derivatives","chemont_id":"CHEMONTID:0000056","description":"Compounds containing a quinoline moiety which bears a ketone group."},"ancestors":["Amines","Aralkylamines","Azacyclic compounds","Aziridines","Benzenoids","Chemical entities","Dialkylamines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxypyridines","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyridines and derivatives","Quinolines and derivatives","Quinolones and derivatives","Secondary amines"],"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 quinolones and derivatives. These are compounds containing a quinoline moiety which bears a ketone group.","substituents":["Quinolone","Hydroxypyridine","Aralkylamine","Pyridine","Benzenoid","Heteroaromatic compound","Aziridine","Secondary aliphatic amine","Azacycle","Secondary amine","Amine","Hydrocarbon derivative","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000056","name":"Quinolones and derivatives","chemont_id":"CHEMONTID:0000056","description":"Compounds containing a quinoline moiety which bears a ketone group."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004151","name":"Hydroxypyridines","chemont_id":"CHEMONTID:0004151","description":"Organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000103","name":"Aziridines","chemont_id":"CHEMONTID:0000103","description":"Organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxypyridine (CHEBI:24745)","aralkylamine (CHEBI:18000)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","secondary amino compound (CHEBI:50995)","aziridines (CHEBI:22681)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic molecule (CHEBI:72695)","quinolone (CHEBI:23765)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)","quinolines (CHEBI:26513)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Quinoline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}