{"id":2271,"npaid":"NPA002271","original_name":"Heronamide A","mol_formula":"C29H39NO4","mol_weight":"465.6340","exact_mass":"465.2879","inchikey":"APYNVIXJDXCVNV-RAAOCQATSA-N","smiles":"CCC/C=C/C=C/C[C@@H]1C[C@@H]([C@@H]2N1C(=O)[C@@H]/3[C@H]2/C(=C/[C@H]4C=C[C@H]([C@H]([C@@H]4/C(=C/C=C3)/C)O)O)/C)O","cluster_id":1365,"node_id":1148,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H39NO4/c1-4-5-6-7-8-9-12-21-17-24(32)27-26-19(3)16-20-14-15-23(31)28(33)25(20)18(2)11-10-13-22(26)29(34)30(21)27/h6-11,13-16,20-28,31-33H,4-5,12,17H2,1-3H3/b7-6+,9-8+,13-10-,18-11+,19-16+/t20-,21-,22+,23-,24+,25-,26-,27+,28-/m1/s1","m_plus_h":"466.2952","m_plus_na":"488.2771","origin_reference":{"doi":"10.1039/c0ob00267d","pmid":20733977,"authors":"Raju, Ritesh; Piggott, Andrew M.; Conte, Melissa M.; Capon, Robert J.","title":"Heronamides A - C, new polyketide macrolactams from an Australian marine-derived Streptomyces sp. A biosynthetic case for synchronized tandem electrocyclization","journal":"Organic & Biomolecular Chemistry","year":2010,"volume":"8","issue":"20","pages":"4682-4689"},"origin_organism":{"id":1529,"type":"Bacterium","genus":"Streptomyces","species":"sp. (CMB-M0406)","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/c0ob00267d","structure_smiles":"CCC/C=C/C=C/C[C@@H]1C[C@@H]([C@@H]2N1C(=O)[C@@H]/3[C@H]2/C(=C/[C@H]4C=C[C@H]([C@H]([C@@H]4/C(=C/C=C3)/C)O)O)/C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001349"},{"external_db_name":"npmrd","external_db_code":"NP0009421"},{"external_db_name":"npmrd","external_db_code":"NP0284660"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000220","name":"Pyrrolizidines","chemont_id":"CHEMONTID:0000220","description":"Compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom."},"smiles":"[H]\\C(CCC)=C(\\[H])/C(/[H])=C(\\[H])C[C@]1([H])C[C@]([H])(O)[C@]2([H])N1C(=O)[C@@]1([H])\\C([H])=C(\\[H])/C(/[H])=C(C)/[C@@]3([H])[C@]([H])(O)[C@]([H])(O)C=C[C@]3([H])\\C([H])=C(C)\\[C@@]21[H]","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=APYNVIXJDXCVNV-RAAOCQATSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001323","name":"Pyrrolizidinones","chemont_id":"CHEMONTID:0001323","description":"Compounds containing a pyrrolizidine moiety which bears a ketone. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrrolidin-2-ones (CHEBI:74223)","N-alkylpyrrolidine (CHEBI:46775)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","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)","organic heterobicyclic compound (CHEBI:27171)","cyclic ketone (CHEBI:3992)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","pyrrolizines (CHEBI:38522)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactams"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Macrolides"]}}