{"id":10751,"npaid":"NPA010751","original_name":"Pyrenolide A","mol_formula":"C10H10O4","mol_weight":"194.1860","exact_mass":"194.0579","inchikey":"RAWBOGKVAAFNEW-DFVWICRRSA-N","smiles":"C[C@@H]1[C@H]2[C@H](O2)C=CC(=O)/C=C\\C(=O)O1","cluster_id":16,"node_id":16,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H10O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2-6,8,10H,1H3/b4-2?,5-3-/t6-,8-,10+/m1/s1","m_plus_h":"195.0652","m_plus_na":"217.0471","origin_reference":{"doi":"10.1080/00021369.1980.10864406","pmid":null,"authors":"Manabu Nukina,Takeshi Sassa, Michimasa Ikeda","title":"A new fungal morphogenic substance, pyrenolide a from Pyrenophora teres","journal":"Tetrahedron Letters","year":1980,"volume":"21","issue":"3","pages":"301-302"},"origin_organism":{"id":4150,"type":"Fungus","genus":"Pyrenophora","species":"teres IFO 7508","taxon":{"id":659,"name":"Pyrenophora","rank":"genus","taxon_db":"mycobank","external_id":"4596","ncbi_id":5027,"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":648,"name":"Pleosporaceae","rank":"family","taxon_db":"mycobank","external_id":"81188","ncbi_id":28556}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/00021369.1980.10864406","structure_smiles":"C[C@@H]1[C@H]2[C@H](O2)C=CC(=O)/C=C\\C(=O)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0237063"}],"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":"C[C@H]1OC(=O)\\C=C/C(=O)C=C[C@H]2O[C@@H]12","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=RAWBOGKVAAFNEW-DFVWICRRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001093","name":"Carboxylic acid derivatives","chemont_id":"CHEMONTID:0001093","description":"Derivatives of carboxylic acid."},"ancestors":["Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Enoate esters","Epoxides","Ethers","Hydrocarbon derivatives","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds"],"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 enoate esters. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","enoate ester (CHEBI:51702)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Kavalactones and derivatives"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Styrylpyrones"]}}