{"id":5259,"npaid":"NPA005259","original_name":"Linearmycin A","mol_formula":"C64H101NO16","mol_weight":"1140.5030","exact_mass":"1139.7120","inchikey":"FHAYEICQQMDOQQ-LEGZJBJUSA-N","smiles":"CC(/C=C/CC/C=C/C=C/C=C/C=C(\\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=CC=C/C=C/CC(C(C)C(=O)CC(CC(CC(/C=C/CC(CC(CC(CC(/C=C/CC(/C=C/CC(CC(CCCN)O)O)O)O)O)O)O)O)O)O)O)O)O","cluster_id":892,"node_id":773,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C64H101NO16/c1-46(27-19-15-11-7-5-8-12-16-20-28-47(2)64(80)81)63(79)49(4)61(77)37-22-18-14-10-6-9-13-17-21-36-60(76)48(3)62(78)45-59(75)44-58(74)42-54(70)34-25-33-53(69)41-57(73)43-56(72)40-52(68)32-24-30-50(66)29-23-31-51(67)39-55(71)35-26-38-65/h5-10,12-14,16-25,27-29,32,34,37,46,48-61,63,66-77,79H,11,15,26,30-31,33,35-36,38-45,65H2,1-4H3,(H,80,81)/b7-5+,10-6?,12-8+,13-9?,18-14+,20-16+,21-17+,27-19+,29-23+,32-24+,34-25+,37-22+,47-28+","m_plus_h":"1140.7193","m_plus_na":"1162.7012","origin_reference":{"doi":"10.1016/0040-4039(95)00392-p","pmid":null,"authors":"Sakuda, Shohei","title":"Linearmycin A, a novel linear polyene antibiotic","journal":"Tetrahedron Letters","year":1995,"volume":"36","issue":"16","pages":"2777-2780"},"origin_organism":{"id":2778,"type":"Bacterium","genus":"Streptomyces","species":"sp. No 30","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":"10.1016/0040-4039(95)00392-p","structure_smiles":"CC(/C=C/CC/C=C/C=C/C=C/C=C(\\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=CC=C/C=C/CC(C(C)C(=O)CC(CC(CC(/C=C/CC(CC(CC(CC(/C=C/CC(/C=C/CC(CC(CCCN)O)O)O)O)O)O)O)O)O)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002072"},{"external_db_name":"npmrd","external_db_code":"NP0147719"}],"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":"[H]\\C(CC\\C([H])=C(/[H])\\C(\\[H])=C(/[H])\\C(\\[H])=C(/[H])\\C(\\[H])=C(/C)C(O)=O)=C(\\[H])C(C)C(O)C(C)C(O)C(\\[H])=C(/[H])\\C(\\[H])=C(/[H])C([H])=C([H])C([H])=C([H])C(\\[H])=C(/[H])CC(O)C(C)C(=O)CC(O)CC(O)CC(O)C(\\[H])=C(/[H])CC(O)CC(O)CC(O)CC(O)C(\\[H])=C(/[H])CC(O)C(\\[H])=C(/[H])CC(O)CC(O)CCCN","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=FHAYEICQQMDOQQ-LEGZJBJUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},"ancestors":["Alcohols and polyols","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Beta-hydroxy ketones","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Ketones","Lipids and lipid-like molecules","Methyl-branched fatty acids","Monoalkylamines","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Primary amines","Secondary alcohols","Unsaturated fatty acids","Very long-chain fatty acids"],"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 very long-chain fatty acids. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methyl-branched fatty acid (CHEBI:62499)","hydroxy fatty acid (CHEBI:24654)","amino fatty acid (CHEBI:59650)","unsaturated fatty acid (CHEBI:27208)","beta-hydroxy ketone (CHEBI:55380)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","very long-chain fatty acid (CHEBI:27283)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Amino fatty acids (FA0110)","Unsaturated fatty acids (FA0103)","Fatty Acids and Conjugates (FA01)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}