{"id":4504,"npaid":"NPA004504","original_name":"Palmyrrolinone","mol_formula":"C12H15NO4","mol_weight":"237.2550","exact_mass":"237.1001","inchikey":"VHHVNQCXHWHJGF-VVQVOPMGSA-N","smiles":"C[C@H]1C=CC(=O)N1C(=O)/C=C(\\C=C\\CO)/OC","cluster_id":2333,"node_id":1843,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H15NO4/c1-9-5-6-11(15)13(9)12(16)8-10(17-2)4-3-7-14/h3-6,8-9,14H,7H2,1-2H3/b4-3+,10-8+/t9-/m0/s1","m_plus_h":"238.1074","m_plus_na":"260.0893","origin_reference":{"doi":"10.1021/np200106b","pmid":21473610,"authors":"Pereira, Alban R.; Etzbach, Lena; Engene, Niclas; Mueller, Rolf; Gerwick, William H.","title":"Molluscicidal metabolites from an assemblage of Palmyra Atoll cyanobacteria","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"5","pages":"1175-1181"},"origin_organism":{"id":2500,"type":"Bacterium","genus":"Hormoscilla","species":"sp.","taxon":{"id":485,"name":"Hormoscilla","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":881023,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":484,"name":"Gomontiellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892255}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np200106b","structure_smiles":"C[C@H]1C=CC(=O)N1C(=O)/C=C(\\C=C\\CO)/OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009906"}],"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":"CO\\C(\\C=C\\CO)=C\\C(=O)N1[C@@H](C)C=CC1=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=VHHVNQCXHWHJGF-VVQVOPMGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001093","name":"Carboxylic acid derivatives","chemont_id":"CHEMONTID:0001093","description":"Derivatives of carboxylic acid."},"ancestors":["Alcohols and polyols","Azacyclic compounds","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Dicarboximides","Hydrocarbon derivatives","N-substituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary alcohols","Pyrrolines","Vinylogous esters"],"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 n-substituted carboxylic acid imides. 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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 heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:67608","annotations":["dicarboximide"]}],"predicted_chebi_terms":["enone (CHEBI:51689)","enol ether (CHEBI:47985)","pyrroline (CHEBI:23763)","dicarboximide (CHEBI:35356)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","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)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}