{"id":15931,"npaid":"NPA015931","original_name":"Chejuenolide A","mol_formula":"C23H33NO4","mol_weight":"387.5200","exact_mass":"387.2410","inchikey":"UTURGGMCWRWPTG-YOFHZKFDSA-N","smiles":"C[C@@H]1[C@H](/C=C(/C=C/[C@@H](C/C=C(/C=C/[C@H](C/C=C(/C1=O)\\C)O)\\C)O)\\C)NC(=O)C","cluster_id":5502,"node_id":1732,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H33NO4/c1-15-6-10-20(26)12-8-16(2)14-22(24-19(5)25)18(4)23(28)17(3)9-13-21(27)11-7-15/h6-9,11-12,14,18,20-22,26-27H,10,13H2,1-5H3,(H,24,25)/b11-7+,12-8+,15-6+,16-14+,17-9+/t18-,20-,21-,22+/m1/s1","m_plus_h":"388.2483","m_plus_na":"410.2302","origin_reference":{"doi":"10.1016/j.tetlet.2008.09.143","pmid":null,"authors":"Choi, Yun-Hyeok; Sohn, Jae-Hak; Lee, Dongho; Kim, Joong Kyun; Kong, In Soo; Ahn, Soon Cheol; Oh, Hyuncheol","title":"Chejuenolides A and B, new macrocyclic tetraenes from the marine bacterium Hahella chejuensis","journal":"Tetrahedron Letters","year":2008,"volume":"49","issue":"50","pages":"7128-7131"},"origin_organism":{"id":5061,"type":"Bacterium","genus":"Hahella","species":"chejuensis","taxon":{"id":118,"name":"Hahella","rank":"genus","taxon_db":"lpsn","external_id":"515742","ncbi_id":158481,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":112,"name":"Oceanospirillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135619},{"id":117,"name":"Hahellaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":224379}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tetlet.2008.09.143","structure_smiles":"C[C@@H]1[C@H](/C=C(/C=C/[C@@H](C/C=C(/C=C/[C@H](C/C=C(/C1=O)\\C)O)\\C)O)\\C)NC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001543"},{"external_db_name":"npmrd","external_db_code":"NP0327334"}],"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":"C[C@@H]1[C@@H](NC(C)=O)\\C=C(/C)\\C=C\\[C@H](O)C\\C=C(/C)\\C=C\\[C@@H](O)C\\C=C(C)\\C1=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=UTURGGMCWRWPTG-YOFHZKFDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001093","name":"Carboxylic acid derivatives","chemont_id":"CHEMONTID:0001093","description":"Derivatives of carboxylic acid."},"ancestors":["Acetamides","Alcohols and polyols","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Secondary alcohols","Secondary 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 acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.","substituents":["Acetamide","Cyclic ketone","Secondary carboxylic acid amide","Secondary alcohol","Ketone","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000475","name":"Carboxylic acid amides","chemont_id":"CHEMONTID:0000475","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon atom is linked to a nitrogen atom (substituted or not). The general formula of the carboxylic acid amide is R1C(=O)N(R2)R3 (R1,R2,R3=H, alkyl, aryl)."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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."}],"molecular_framework":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","acetamides (CHEBI:22160)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cembrane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}