{"id":9575,"npaid":"NPA009575","original_name":"Zeamine","mol_formula":"C49H104N6O4","mol_weight":"841.4090","exact_mass":"840.8119","inchikey":"VLJURIPGVYZMCR-UHFFFAOYSA-N","smiles":"CCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCNC(=O)CC(CC(C(C(C)C)N)O)O)O)N)N)N)N","cluster_id":3953,"node_id":2948,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H104N6O4/c1-4-5-18-27-41(50)28-19-10-6-11-20-29-42(51)30-21-12-7-13-22-31-43(52)32-23-14-8-15-24-33-44(53)34-25-16-9-17-26-35-45(56)36-37-55-48(59)39-46(57)38-47(58)49(54)40(2)3/h40-47,49,56-58H,4-39,50-54H2,1-3H3,(H,55,59)","m_plus_h":"841.8192","m_plus_na":"863.8011","origin_reference":{"doi":"10.1039/b916307g","pmid":20024369,"authors":"Wu, Jien; Zhang, Hai-Bao; Xu, Jin-Ling; Cox, Russell J; Simpson, Thomas J; Zhang, Lian-Hui","title":"13C labeling reveals multiple amination reactions in the biosynthesis of a novel polyketide polyamine antibiotic zeamine from Dickeya zeae","journal":"Chemical Communications","year":2010,"volume":"46","issue":"2","pages":"333-335"},"origin_organism":{"id":3891,"type":"Bacterium","genus":"Dickeya","species":"zeae","taxon":{"id":96,"name":"Dickeya","rank":"genus","taxon_db":"lpsn","external_id":"515528","ncbi_id":204037,"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":87,"name":"Enterobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":91347},{"id":94,"name":"Pectobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1903410}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/b916307g","structure_smiles":"CCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCNC(=O)CC(CC(C(C(C)C)N)O)O)O)N)N)N)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001056"},{"external_db_name":"npmrd","external_db_code":"NP0008917"}],"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":"CCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(O)CCNC(=O)CC(O)CC(O)C(N)C(C)C","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=VLJURIPGVYZMCR-UHFFFAOYSA-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":["1,2-aminoalcohols","Alcohols and polyols","Alkanolamines","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary amines","Secondary alcohols","Secondary carboxylic acid amides"],"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. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.","substituents":["N-acyl-amine","1,2-aminoalcohol","Amino acid or derivatives","Carboxamide group","Secondary alcohol","Secondary carboxylic acid amide","Carboxylic acid derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Primary aliphatic amine","Carbonyl group","Amine","Alcohol","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},"intermediate_nodes":[],"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/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine 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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","amino alcohol (CHEBI:22478)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","fatty amide (CHEBI:29348)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Sphingoid bases"],"pathway_results":["Fatty acids"],"superclass_results":["Spingolipids"]}}