{"id":32971,"npaid":"NPA032971","original_name":"Acurin A","mol_formula":"C21H27NO5","mol_weight":"373.4490","exact_mass":"373.1889","inchikey":"JZIMOTIFZOTFPM-OJDRRNJJSA-N","smiles":"C/C=C(\\C=C(C)\\C=C\\C=C\\C=C(/C)C(=O)[C@H]1C[C@H](CO)NC1=O)C(=O)OC","cluster_id":8812,"node_id":2998,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H27NO5/c1-5-16(21(26)27-4)11-14(2)9-7-6-8-10-15(3)19(24)18-12-17(13-23)22-20(18)25/h5-11,17-18,23H,12-13H2,1-4H3,(H,22,25)/b8-6+,9-7+,14-11+,15-10+,16-5+/t17-,18-/m1/s1","m_plus_h":"374.1962","m_plus_na":"396.1781","origin_reference":{"doi":"10.1016/j.fgb.2020.103378","pmid":32234543,"authors":"Wolff, Peter B.; Nielsen, Maria L.; Slot, Jason C.; Andersen, Lasse N.; Petersen, Lene M.; Isbrandt, Thomas; Holm, Dorte K.; Mortensen, Uffe H.; Nødvig, Christina S.; Larsen, Thomas O.; Hoof, Jakob B.","title":"Acurin A, a novel hybrid compound, biosynthesized by individually translated PKS- and NRPS-encoding genes in Aspergillus aculeatus","journal":"Fungal Genetics and Biology","year":2020,"volume":"139","issue":"None","pages":"None"},"origin_organism":{"id":1129,"type":"Fungus","genus":"Aspergillus","species":"aculeatus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fgb.2020.103378","structure_smiles":"C/C=C(\\C=C(C)\\C=C\\C=C\\C=C(/C)C(=O)[C@H]1C[C@H](CO)NC1=O)C(=O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002169"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"COC(=O)\\C(=C\\C)\\C=C(/C)\\C=C\\C=C\\C=C(/C)C(=O)[C@H]1C[C@H](CO)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=JZIMOTIFZOTFPM-OJDRRNJJSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},"ancestors":["1,3-dicarbonyl compounds","Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated carboxylic esters","Alpha,beta-unsaturated ketones","Alpha-branched alpha,beta-unsaturated ketones","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Enones","Fatty Acyls","Fatty acid esters","Fatty amides","Hydrocarbon derivatives","Ketones","Lactams","Lipids and lipid-like molecules","Methyl esters","Monocarboxylic acids and derivatives","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as fatty acid esters. 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