{"id":2806,"npaid":"NPA002806","original_name":"Obafluorin","mol_formula":"C17H14N2O7","mol_weight":"358.3060","exact_mass":"358.0801","inchikey":"AINNQKIVZOTQBB-KGLIPLIRSA-N","smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H]2[C@H](OC2=O)CC3=CC=C(C=C3)[N+](=O)[O-]","cluster_id":1628,"node_id":1334,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H14N2O7/c20-12-3-1-2-11(15(12)21)16(22)18-14-13(26-17(14)23)8-9-4-6-10(7-5-9)19(24)25/h1-7,13-14,20-21H,8H2,(H,18,22)/t13-,14+/m1/s1","m_plus_h":"359.0874","m_plus_na":"381.0693","origin_reference":{"doi":"10.1021/jo00350a010","pmid":null,"authors":"Tymiak, Adrienne A.; Culver, Catherine A.; Malley, Mary F.; Gougoutas, Jack Z.","title":"Structure of Obafluorin: An Antibacterial β-Lactone from Pseudomonas fluorescens","journal":"Journal of Organic Chemistry","year":1985,"volume":"50","issue":"26","pages":"5491-5495"},"origin_organism":{"id":1799,"type":"Bacterium","genus":"Pseudomonas","species":"fluorescens (ATCC 39502)","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":"10.1021/jo00350a010","structure_smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H]2[C@H](OC2=O)CC3=CC=C(C=C3)[N+](=O)[O-]","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001437"},{"external_db_name":"mibig","external_db_code":"BGC0001710"},{"external_db_name":"npmrd","external_db_code":"NP0062205"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"OC1=CC=CC(C(=O)N[C@H]2[C@@H](CC3=CC=C(C=C3)[N+]([O-])=O)OC2=O)=C1O","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=AINNQKIVZOTQBB-KGLIPLIRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Allyl-type 1,3-dipolar organic compounds","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Beta propiolactones","C-nitro compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Catechols","Chemical entities","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Lactones","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","Nitroaromatic compounds","Nitrobenzenes","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","Organic zwitterions","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxetanes","Phenols","Propargyl-type 1,3-dipolar organic compounds","Salicylamides","Salicylic acid and derivatives","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.","substituents":["Alpha-amino acid ester","N-acyl-alpha amino acid or derivatives","Salicylamide","Salicylic acid or derivatives","Benzamide","Benzoic acid or derivatives","Nitrobenzene","Nitroaromatic compound","Benzoyl","Catechol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Benzenoid","Vinylogous acid","Beta_propiolactone","Secondary carboxylic acid amide","Organic nitro compound","Carboxamide group","Carboxylic acid ester","Oxetane","Lactone","C-nitro compound","Organoheterocyclic compound","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Allyl-type 1,3-dipolar organic compound","Oxacycle","Monocarboxylic acid or derivatives","Organic oxoazanium","Organic nitrogen compound","Carbonyl group","Organopnictogen compound","Organooxygen compound","Organic oxygen compound","Organic oxide","Organonitrogen compound","Hydrocarbon derivative","Organic zwitterion","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002515","name":"Salicylamides","chemont_id":"CHEMONTID:0002515","description":"Carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000178","name":"Benzamides","chemont_id":"CHEMONTID:0000178","description":"Organic compounds containing a carboxamido substituent attached to a benzene ring."},{"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/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"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/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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001243","name":"Beta propiolactones","chemont_id":"CHEMONTID:0001243","description":"Organic compounds containing a four-member lactone (a cyclic ester)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000070","name":"Oxetanes","chemont_id":"CHEMONTID:0000070","description":"Compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","salicylamides (CHEBI:53443)","benzamides (CHEBI:22702)","nitrobenzenes (CHEBI:48109)","carbonyl compound (CHEBI:36586)","aromatic compound (CHEBI:33655)","catechols (CHEBI:33566)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","beta-lactone (CHEBI:49043)","carboxamide (CHEBI:37622)","oxetanes (CHEBI:38784)","carboxylic ester (CHEBI:33308)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","nitrogen molecular entity (CHEBI:51143)","organooxygen compound (CHEBI:36963)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","hydroxybenzoic acid (CHEBI:24676)","nitro compound (CHEBI:35715)","benzenediols (CHEBI:33570)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Amino acids and Peptides"],"superclass_results":[]}}