{"id":3616,"npaid":"NPA003616","original_name":"UK-2B","mol_formula":"C27H30N2O9","mol_weight":"526.5420","exact_mass":"526.1951","inchikey":"NRCFYQYMBDTOBT-PJQLUOCWSA-N","smiles":"C/C=C(\\C)/C(=O)OC1C(OC(=O)C(COC(=O)C1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C","cluster_id":1982,"node_id":1591,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H30N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h5-12,16,18-19,23,30H,13-14H2,1-4H3,(H,29,31)/b15-5+","m_plus_h":"527.2024","m_plus_na":"549.1843","origin_reference":{"doi":"10.7164/antibiotics.49.639","pmid":8784423,"authors":"Ueki, Masashi; Abe, Keiichi; Hanafi, Muhammad; Shibata, Kozo; Tanaka, Toshio; Taniguchi, Makoto","title":"UK-2A, B, C and D, novel antifungal antibiotics from Streptomyces sp. 517-02. I. Fermentation, isolation, and biological properties","journal":"Journal of Antibiotics","year":1996,"volume":"49","issue":"7","pages":"639-643"},"origin_organism":{"id":2186,"type":"Bacterium","genus":"Streptomyces","species":"sp. 517-02","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":"10.7164/antibiotics.49.639","structure_smiles":"C/C=C(\\C)/C(=O)OC1C(OC(=O)C(COC(=O)C1CC2=CC=CC=C2)NC(=O)C3=NC=CC(=C3O)OC)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023223"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"COC1=C(O)C(=NC=C1)C(=O)NC1COC(=O)C(CC2=CC=CC=C2)C(OC(=O)C(\\C)=C\\C)C(C)OC1=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=NRCFYQYMBDTOBT-PJQLUOCWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["2-heteroaryl carboxamides","Alkyl aryl ethers","Alpha amino acid esters","Alpha amino acids and derivatives","Alpha,beta-unsaturated carboxylic esters","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxypyridines","Lactones","Lipids and lipid-like molecules","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Secondary carboxylic acid amides","Tricarboxylic acids and derivatives","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. 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structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:66340","annotations":["aromatic ether","monocarboxylic acid amide","monohydroxypyridine","aromatic amide","lactone"]}],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","carbonyl compound (CHEBI:36586)","aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","aromatic ether (CHEBI:35618)","hydroxypyridine (CHEBI:24745)","fatty acid ester (CHEBI:35748)","benzenes (CHEBI:22712)","enone (CHEBI:51689)","enol (CHEBI:33823)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","lipid (CHEBI:18059)","benzenoid aromatic compound (CHEBI:33836)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}