{"id":5208,"npaid":"NPA005208","original_name":"Linearmycin B","mol_formula":"C66H103NO16","mol_weight":"1166.5410","exact_mass":"1165.7277","inchikey":"DHFLEVLIHWJIAE-OTPULODUSA-N","smiles":"CC(/C=C/CC/C=C/C=C/C=C/C=C/C=C(\\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=C/C=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/C66H103NO16/c1-48(29-21-17-13-9-6-5-7-10-14-18-22-30-49(2)66(82)83)65(81)51(4)63(79)39-24-20-16-12-8-11-15-19-23-38-62(78)50(3)64(80)47-61(77)46-60(76)44-56(72)36-27-35-55(71)43-59(75)45-58(74)42-54(70)34-26-32-52(68)31-25-33-53(69)41-57(73)37-28-40-67/h5-12,14-16,18-27,29-31,34,36,39,48,50-63,65,68-79,81H,13,17,28,32-33,35,37-38,40-47,67H2,1-4H3,(H,82,83)/b7-5+,9-6+,12-8+,14-10+,15-11+,20-16+,22-18+,23-19+,29-21+,31-25+,34-26+,36-27+,39-24+,49-30+","m_plus_h":"1166.7350","m_plus_na":"1188.7169","origin_reference":{"doi":"10.1039/p19960002315","pmid":null,"authors":"Sakuda, Shohei; Guce-Bigol, Ursela; Itoh, Mutsuhiro; Nishimura, Takashi; Yamada, Yasuhiro","title":"Novel linear polyene antibiotics: linearmycins","journal":"Journal of the Chemical Society, Perkin Transactions 1","year":1996,"volume":null,"issue":"18","pages":"2315-2319"},"origin_organism":{"id":2761,"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":"10.1039/p19960002315","structure_smiles":"CC(/C=C/CC/C=C/C=C/C=C/C=C/C=C(\\C)/C(=O)O)C(C(C)C(/C=C/C=C/C=C/C=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":"NP0247829"}],"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":"CC(\\C=C\\CC\\C=C\\C=C\\C=C\\C=C\\C=C(/C)C(O)=O)C(O)C(C)C(O)\\C=C\\C=C\\C=C\\C=C\\C=C\\CC(O)C(C)C(=O)CC(O)CC(O)CC(O)\\C=C\\CC(O)CC(O)CC(O)CC(O)\\C=C\\CC(O)\\C=C\\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=DHFLEVLIHWJIAE-OTPULODUSA-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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Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."}],"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)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","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)","branched-chain fatty acid (CHEBI:35819)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"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"]}}