{"id":32743,"npaid":"NPA032743","original_name":"Lucensomycin","mol_formula":"C36H53NO13","mol_weight":"707.8140","exact_mass":"707.3517","inchikey":"MUAOHYJGHYFDSA-UHFFFAOYSA-N","smiles":"CCCCC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O","cluster_id":2654,"node_id":2062,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)","m_plus_h":"708.3590","m_plus_na":"730.3409","origin_reference":{"doi":"10.1016/S0040-4039(01)82829-X","pmid":null,"authors":"Gaudiano, G; Bravo, P.; Quilico, A.; Golding, B. T.; Rickards, R. W.","title":"The structure of lucensomycin. Part II.","journal":"Tetrahedron Letters","year":1966,"volume":"30","issue":"None","pages":"3567-3571"},"origin_organism":{"id":1899,"type":"Bacterium","genus":"Streptomyces","species":"lucensis","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/S0040-4039(01)82829-X","structure_smiles":"CCCCC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002333"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CCCCC1CC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC2OC2C=CC(=O)O1)OC1OC(C)C(O)C(N)C1O","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=MUAOHYJGHYFDSA-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1,2-aminoalcohols","Acetals","Alcohols and polyols","Alkanolamines","Alpha,beta-unsaturated carboxylic esters","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoglycosides","Aminosaccharides","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Epoxides","Ethers","Glycosyl compounds","Hemiacetals","Hexoses","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lactones","Macrolides and analogues","Monoalkylamines","Monosaccharides","O-glycosyl compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Phenylpropanoids and polyketides","Polyols","Primary amines","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as aminoglycosides. 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Mixed acetals have different R' 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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/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."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["macrolide (CHEBI:25106)","hexose (CHEBI:18133)","glycoside (CHEBI:24400)","3-hydroxy carboxylic acid (CHEBI:61355)","oxanes (CHEBI:46942)","dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","amino acid (CHEBI:33709)","amino alcohol (CHEBI:22478)","lactone (CHEBI:25000)","hemiacetal (CHEBI:5653)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","ether (CHEBI:25698)","polyol (CHEBI:26191)","epoxide (CHEBI:32955)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","aminoglycoside (CHEBI:47779)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","hydroxy carboxylic acid (CHEBI:24669)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","primary amine (CHEBI:32877)","amino sugar (CHEBI:28963)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":true,"class_results":["Polyene macrolides"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}