{"id":9180,"npaid":"NPA009180","original_name":"Oxasetin","mol_formula":"C21H29NO4","mol_weight":"359.4660","exact_mass":"359.2097","inchikey":"PGUSTONLIMHUIA-PGONBXCCSA-N","smiles":"CCC[C@@H]1C(=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=O)C3=C(C(=O)NC3=O)O)C)C","cluster_id":3835,"node_id":2874,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H29NO4/c1-5-6-14-12(3)10-13-9-11(2)7-8-15(13)21(14,4)18(24)16-17(23)20(26)22-19(16)25/h10-11,13-15H,5-9H2,1-4H3,(H2,22,23,25,26)/t11-,13+,14-,15-,21-/m1/s1","m_plus_h":"360.2170","m_plus_na":"382.1989","origin_reference":{"doi":"10.7164/antibiotics.55.821","pmid":12458773,"authors":"He, Haiyin; Janso, Jeffrey E; Yang, Hui Y; Singh, Maya P; Bernan, Valerie S; Greenstein, Michael; Carter, Guy T","title":"Oxasetin, a new antibacterial polyketide produced by fungus Vaginatispora aquatica, HK1821","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"9","pages":"821-825"},"origin_organism":{"id":3804,"type":"Fungus","genus":"Vaginatispora","species":"aquatica (HK1821)","taxon":{"id":710,"name":"Vaginatispora","rank":"genus","taxon_db":"mycobank","external_id":"27644","ncbi_id":163257,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":708,"name":"Lophiostomataceae","rank":"family","taxon_db":"mycobank","external_id":"80966","ncbi_id":45147}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.821","structure_smiles":"CCC[C@@H]1C(=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=O)C3=C(C(=O)NC3=O)O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004442"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},"smiles":"CCC[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)C(=O)NC1=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=PGUSTONLIMHUIA-PGONBXCCSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001158","name":"Pyrrolidones","chemont_id":"CHEMONTID:0001158","description":"Compounds containing a pyrrolidine ring which bears a C=O group."},"ancestors":["Azacyclic compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Dicarboximides","Enols","Hydrocarbon derivatives","Ketones","Maleimides","N-unsubstituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolidines","Pyrrolidones","Pyrrolines","Vinylogous acids"],"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 maleimides. These are compounds containing a 2,5-pyrroledione moiety.","substituents":["Maleimide","Carboxylic acid imide","Dicarboximide","Carboxylic acid imide, n-unsubstituted","Pyrroline","Vinylogous acid","Ketone","Carboxylic acid derivative","Enol","Azacycle","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003203","name":"Maleimides","chemont_id":"CHEMONTID:0003203","description":"Compounds containing a 2,5-pyrroledione moiety."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000091","name":"Pyrrolines","chemont_id":"CHEMONTID:0000091","description":"Compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001659","name":"N-unsubstituted carboxylic acid imides","chemont_id":"CHEMONTID:0001659","description":"Compounds comprising an N-unsubstituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R1,R2,R3=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003033","name":"Dicarboximides","chemont_id":"CHEMONTID:0003033","description":"Carboxylic acid amides in which the two acyl groups linked to the central nitrogen atoms are carboacyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["enone (CHEBI:51689)","enol (CHEBI:33823)","pyrroline (CHEBI:23763)","dicarboximide (CHEBI:35356)","ketone (CHEBI:17087)","organonitrogen heterocyclic compound (CHEBI:38101)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","maleimides (CHEBI:55417)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["3-Decalinoyltetramic acids"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Cyclic polyketides"]}}