{"id":2171,"npaid":"NPA002171","original_name":"Bafilomycin B1","mol_formula":"C44H65NO13","mol_weight":"815.9980","exact_mass":"815.4456","inchikey":"KFUFLYSBMNNJTF-UNPKUBMASA-N","smiles":"CC1C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C","cluster_id":664,"node_id":590,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-","m_plus_h":"816.4529","m_plus_na":"838.4348","origin_reference":{"doi":"10.1016/s0040-4039(00)88394-x","pmid":null,"authors":"Werner, Gerhard; Hagenmaier, Hanspaul; Albert, Klaus; Kohlshorn, Heinz; Drautz, Hannelore","title":"THE STRUCTURE OF THE BAFILOMYCINS, A NEW GROUP OF MACROLIDE ANTIBIOTICS","journal":"Tetrahedron Letters","year":1983,"volume":"24","issue":"47","pages":"5193-5196"},"origin_organism":{"id":1481,"type":"Bacterium","genus":"Streptomyces","species":"griseus ssp. sulphurus","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(00)88394-x","structure_smiles":"CC1C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000028"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},"smiles":"COC1\\C=C\\C=C(C)\\CC(C)C(O)C(C)\\C=C(/C)\\C=C(OC)\\C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC(=O)\\C=C\\C(O)=NC2=C(O)CCC2=O)C(C)C(O1)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=KFUFLYSBMNNJTF-UNPKUBMASA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Ethers","Fatty Acyls","Fatty acid esters","Hemiacetals","Hydrocarbon derivatives","Ketones","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Organic 1,3-dipolar 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","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). 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They contain at least one carbon atom and heteroatom."},{"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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty acid ester (CHEBI:35748)","dicarboxylic acid (CHEBI:35692)","oxanes (CHEBI:46942)","enone (CHEBI:51689)","enol (CHEBI:33823)","enoate ester (CHEBI:51702)","cyclic ketone (CHEBI:3992)","secondary alcohol (CHEBI:35681)","hemiacetal (CHEBI:5653)","lactone (CHEBI:25000)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","dipolar compound (CHEBI:51151)","carboximidic acid (CHEBI:48378)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":true,"class_results":["Bafilomycins"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}