{"id":374,"npaid":"NPA000374","original_name":"Jamaicamide B","mol_formula":"C27H37ClN2O4","mol_weight":"489.0560","exact_mass":"488.2442","inchikey":"KZVHAGNFWJIOMX-GDKFLGFMSA-N","smiles":"CC1C=CC(=O)N1C(=O)/C=C(\\CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC#C)/OC","cluster_id":299,"node_id":271,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+","m_plus_h":"489.2515","m_plus_na":"511.2334","origin_reference":{"doi":"10.1016/j.chembiol.2004.03.030","pmid":15217615,"authors":"Edwards, Daniel J; Marquez, Brian L; Nogle, Lisa M; McPhail, Kerry; Goeger, Douglas E; Roberts, Mary Ann; Gerwick, William H","title":"Structure and biosynthesis of the jamaicamides, new mixed polyketide-peptide neurotoxins from the marine cyanobacterium Lyngbya majuscula","journal":"Chemistry & Biology","year":2004,"volume":"11","issue":"6","pages":"817-833"},"origin_organism":{"id":333,"type":"Bacterium","genus":"Lyngbya","species":"majuscula JHB","taxon":{"id":477,"name":"Lyngbya","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":28073,"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":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.chembiol.2004.03.030","structure_smiles":"CC1C=CC(=O)N1C(=O)/C=C(\\CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC#C)/OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001001"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001569%Jamaicamide B%1!CCMSLIB00000001571%Jamaicamide B%1!CCMSLIB00000072507%Jamaicamide B%2!CCMSLIB00000072508%Jamaicamide B%2"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000001567%Jamaicamide B%1"},{"external_db_name":"npmrd","external_db_code":"NP0005405"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=KZVHAGNFWJIOMX-GDKFLGFMSA-N"}],"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":"CO\\C(CCNC(=O)CC\\C=C\\C(C)CC\\C(CCCC#C)=C\\Cl)=C\\C(=O)N1C(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=KZVHAGNFWJIOMX-GDKFLGFMSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},"ancestors":["Acetylides","Azacyclic compounds","Carbides","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Dicarboximides","Fatty Acyls","Fatty amides","Haloalkenes","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","N-substituted carboxylic acid imides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolines","Secondary carboxylic acid amides","Vinyl chlorides","Vinyl halides","Vinylogous esters"],"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 n-acyl amines. 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E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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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":["dicarboximide (CHEBI:35356)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","pyrroline (CHEBI:23763)","carboxamide (CHEBI:37622)","organochlorine compound (CHEBI:36683)","chloroalkene (CHEBI:36387)","organonitrogen heterocyclic compound (CHEBI:38101)","acetylide (CHEBI:73478)","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)","fatty amide (CHEBI:29348)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","organohalogen compound (CHEBI:36684)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","lipid (CHEBI:18059)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Lipopeptides","Open-chain polyketides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides","Linear polyketides"]}}