{"id":16714,"npaid":"NPA016714","original_name":"Greensporone C","mol_formula":"C19H24O5","mol_weight":"332.3960","exact_mass":"332.1624","inchikey":"KJSCBKPBVNGONE-XOVSCCBYSA-N","smiles":"C[C@H]1CCCCC/C=C/C(=O)CC2=CC(=CC(=C2C(=O)O1)OC)O","cluster_id":22,"node_id":21,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h7,9,11-13,21H,3-6,8,10H2,1-2H3/b9-7+/t13-/m0/s1","m_plus_h":"333.1697","m_plus_na":"355.1516","origin_reference":{"doi":"10.1021/np500497r","pmid":25093280,"authors":"El-Elimat, Tamam; Raja, Huzefa A.; Day, Cynthia S.; Chen, Wei-Lun; Swanson, Steven M.; Oberlies, Nicholas H.","title":"Greensporones: Resorcylic acid lactones from an aquatic halenospora sp","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"9","pages":"2088-2098"},"origin_organism":{"id":985,"type":"Fungus","genus":"Halenospora","species":"sp.","taxon":{"id":1184,"name":"Halenospora","rank":"genus","taxon_db":"mycobank","external_id":"513077","ncbi_id":1432242,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178},{"id":1183,"name":"Leotiaceae","rank":"family","taxon_db":"mycobank","external_id":"80941","ncbi_id":186569}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np500497r","structure_smiles":"C[C@H]1CCCCC/C=C/C(=O)CC2=CC(=CC(=C2C(=O)O1)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013180"},{"external_db_name":"npmrd","external_db_code":"NP0206205"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"COc1cc(O)cc2CC(=O)\\C=C\\CCCCC[C@H](C)OC(=O)c12","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=KJSCBKPBVNGONE-XOVSCCBYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Ethers","Hydrocarbon derivatives","Ketones","Lactones","Macrolides and analogues","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Phenols","Phenylpropanoids and polyketides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","lactone (CHEBI:25000)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)"]},"npclassifier":{"isglycoside":false,"class_results":["Zearalenones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}