{"id":2857,"npaid":"NPA002857","original_name":"Neopestalotin B","mol_formula":"C25H33NO5","mol_weight":"427.5410","exact_mass":"427.2359","inchikey":"FZMNHTGGVSHQIJ-PDDBDNDYSA-N","smiles":"C/C=C/[C@@H]1C(=C[C@@H]2C[C@H](CC[C@H]2[C@]1(C)C(=O)C3=C(/C(=C/C)/NC3=O)O)COC(=O)C)C","cluster_id":643,"node_id":571,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H33NO5/c1-6-8-18-14(3)11-17-12-16(13-31-15(4)27)9-10-19(17)25(18,5)23(29)21-22(28)20(7-2)26-24(21)30/h6-8,11,16-19,28H,9-10,12-13H2,1-5H3,(H,26,30)/b8-6+,20-7-/t16-,17+,18+,19+,25+/m0/s1","m_plus_h":"428.2432","m_plus_na":"450.2251","origin_reference":{"doi":"10.1016/j.fitote.2015.03.023","pmid":25818228,"authors":"Zhao, Shasha; Chen, Shenxi; Wang, Bo; Niu, Shubin; Wu, Wenping; Guo, Liangdong; Che, Yongsheng","title":"Four new tetramic acid and one new furanone derivatives from the plant endophytic fungus Neopestalotiopsis sp","journal":"Fitoterapia","year":2015,"volume":"103","issue":null,"pages":"106-112"},"origin_organism":{"id":1831,"type":"Fungus","genus":"Neopestalotiopsis","species":"sp.","taxon":{"id":1047,"name":"Neopestalotiopsis","rank":"genus","taxon_db":"mycobank","external_id":"809759","ncbi_id":1562158,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1035,"name":"Amphisphaeriales","rank":"order","taxon_db":"mycobank","external_id":"90458","ncbi_id":null},{"id":1046,"name":"Pestalotiopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"551178","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2015.03.023","structure_smiles":"C/C=C/[C@@H]1C(=C[C@@H]2C[C@H](CC[C@H]2[C@]1(C)C(=O)C3=C(/C(=C/C)/NC3=O)O)COC(=O)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013931"}],"classyfire":{"class":{"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."},"smiles":"C\\C=C\\[C@@H]1C(C)=C[C@@H]2C[C@@H](COC(C)=O)CC[C@H]2[C@]1(C)C(=O)C1=C(O)\\C(NC1=O)=C\\C","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=FZMNHTGGVSHQIJ-PDDBDNDYSA-N","subclass":null,"ancestors":["Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enols","Hydrocarbon derivatives","Ketones","Lactams","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolines","Secondary carboxylic acid amides","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 pyrrolines. 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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)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrroline (CHEBI:23763)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)"],"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"]}}