{"id":27290,"npaid":"NPA027290","original_name":"Cusperin A","mol_formula":"C26H42N4O8","mol_weight":"538.6420","exact_mass":"538.3003","inchikey":"VANNEGUZJFATRF-ZXJKYMOHSA-N","smiles":"C=C1C[C@](OC)([C@H](O)C(=O)N/C=C/C(C)[C@@H](O)C(C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)O[C@H](C)[C@@H]1C","cluster_id":6408,"node_id":4432,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H42N4O8/c1-14(9-10-28-24(35)22(33)26(37-6)12-15(2)16(3)18(5)38-26)21(32)17(4)25(36)30-11-7-8-19(30)23(34)29-13-20(27)31/h9-10,14,16-19,21-22,32-33H,2,7-8,11-13H2,1,3-6H3,(H2,27,31)(H,28,35)(H,29,34)/b10-9+/t14?,16-,17?,18-,19+,21-,22-,26-/m1/s1","m_plus_h":"539.3076","m_plus_na":"561.2895","origin_reference":{"doi":"10.1021/acschembio.7b01048","pmid":29570981,"authors":"Kust A; Mareš J; Jokela J; Urajová P; Hájek J; Saurav K; Voráčová K; Fewer DP; Haapaniemi E; Permi P; Řeháková K; Sivonen K; Hrouzek P","title":"Discovery of a Pederin Family Compound in a Nonsymbiotic Bloom-Forming Cyanobacterium.","journal":"ACS Chemical Biology","year":2018,"volume":"13","issue":"5","pages":"1123-1129"},"origin_organism":{"id":9678,"type":"Bacterium","genus":"Cuspidothrix","species":"issatschenkoi","taxon":{"id":1813,"name":"Cuspidothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":882045,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acschembio.7b01048","structure_smiles":"C=C1C[C@](OC)([C@H](O)C(=O)N/C=C/C(C)[C@@H](O)C(C)C(=O)N2CCC[C@H]2C(=O)NCC(N)=O)O[C@H](C)[C@@H]1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001564"},{"external_db_name":"npmrd","external_db_code":"NP0017817"}],"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":"[H]\\C(N=C(O)[C@@]([H])(O)[C@]1(CC(=C)[C@@]([H])(C)[C@@]([H])(C)O1)OC)=C(\\[H])C([H])(C)[C@@]([H])(O)C([H])(C)C(=O)N1CCC[C@@]1([H])C(O)=NCC(O)=N","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=VANNEGUZJFATRF-ZXJKYMOHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Acetals","Alcohols and polyols","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Ketals","N-acylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Peptides","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Secondary alcohols","Tertiary carboxylic acid amides"],"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 peptides. 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They contain at least one carbon atom and heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acylpyrrolidine (CHEBI:46766)","ketal (CHEBI:59777)","oxanes (CHEBI:46942)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","carboximidic acid (CHEBI:48378)","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)","carbonyl compound (CHEBI:36586)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}