{"id":17785,"npaid":"NPA017785","original_name":"Quinolobactin","mol_formula":"C11H9NO4","mol_weight":"219.1960","exact_mass":"219.0532","inchikey":"BBZLFYDYFRWHEF-UHFFFAOYSA-N","smiles":"COC1=CC(=NC2=C1C=CC=C2O)C(=O)O","cluster_id":133,"node_id":127,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H9NO4/c1-16-9-5-7(11(14)15)12-10-6(9)3-2-4-8(10)13/h2-5,13H,1H3,(H,14,15)","m_plus_h":"220.0605","m_plus_na":"242.0424","origin_reference":{"doi":"10.1128/aem.66.2.487-492.2000","pmid":10653708,"authors":"Mossialos, Dimitris; Meyer, Jean-Marie; Budzikiewicz, Herbert; Wolff, Ulrich; Koedam, Nico; Baysse, Christine; Anjaiah, Vanamala; Cornelis, Pierre","title":"Quinolobactin, a New Siderophore of Pseudomonas fluorescens ATCC 17400, the Production of Which Is Repressed by the Cognate Pyoverdine","journal":"Applied and Environmental Microbiology","year":2000,"volume":"66","issue":"2","pages":"487-492"},"origin_organism":{"id":5324,"type":"Bacterium","genus":"Pseudomonas","species":"fluorescens ATCC 17400","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":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1128/aem.66.2.487-492.2000","structure_smiles":"COC1=CC(=NC2=C1C=CC=C2O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000925"},{"external_db_name":"npmrd","external_db_code":"NP0003130"}],"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":"COC1=CC(=NC2=C1C=CC=C2O)C(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=BBZLFYDYFRWHEF-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002552","name":"Quinoline carboxylic acids","chemont_id":"CHEMONTID:0002552","description":"Quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","8-hydroxyquinolines","Alkyl aryl ethers","Azacyclic compounds","Benzenoids","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxyquinolines","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenols","Pyridinecarboxylic acids","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Quinoline carboxylic acids","Quinolines and derivatives"],"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 quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.","substituents":["Quinoline-2-carboxylic acid","Hydroxyquinoline","8-hydroxyquinoline","Pyridine carboxylic acid","Pyridine carboxylic acid or derivatives","Alkyl aryl ether","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Pyridine","Benzenoid","Heteroaromatic compound","Ether","Carboxylic acid","Carboxylic acid derivative","Azacycle","Organic nitrogen compound","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002552","name":"Quinoline carboxylic acids","chemont_id":"CHEMONTID:0002552","description":"Quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000057","name":"Hydroxyquinolines","chemont_id":"CHEMONTID:0000057","description":"Compounds containing a quinoline moiety bearing a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003953","name":"8-hydroxyquinolines","chemont_id":"CHEMONTID:0003953","description":"Compounds containing a quinoline moiety, which carries a hydroxy group at the 8-position. Quinoline consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002414","name":"Pyridinecarboxylic acids","chemont_id":"CHEMONTID:0002414","description":"Compounds containing a pyridine ring bearing a carboxylic acid group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxyquinoline (CHEBI:38774)","pyridines (CHEBI:26421)","aromatic carboxylic acid (CHEBI:33859)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","organic aromatic compound (CHEBI:33659)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","quinolines (CHEBI:26513)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridinemonocarboxylic acid (CHEBI:26420)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","nitrogen molecular entity (CHEBI:51143)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Anthranilic acid alkaloids"]}}