{"id":7258,"npaid":"NPA007258","original_name":"FD-891","mol_formula":"C33H54O8","mol_weight":"578.7870","exact_mass":"578.3819","inchikey":"VOLRALTUADVHPT-ICYGPOAYSA-N","smiles":"CO[C@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H]1C/C=C/C=C/C[C@H](O)[C@@H]2O[C@@H]2[C@@H](O)[C@@H](C)/C=C(C)/C=C(\\C)C(=O)O1","cluster_id":3077,"node_id":2350,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)13-11-9-10-12-14-28(40-33(38)22(4)18-19)20(2)15-16-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3/b11-9+,12-10+,19-17+,22-18+/t20-,21-,23+,24+,25+,26-,27-,28+,29-,30-,31-,32+/m0/s1","m_plus_h":"579.3892","m_plus_na":"601.3711","origin_reference":{"doi":"10.7164/antibiotics.47.1226","pmid":8002384,"authors":"Sekie-Asano; Okazaki; Yamagishi; Sakai; Hanada; Mizoue","title":"Isolation and charecterization of new 18-membered macrolides FD-891 AND FD-892","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"11","pages":"1226-1233"},"origin_organism":{"id":3214,"type":"Bacterium","genus":"Streptomyces","species":"graminofaciens A-8890","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":["10.1021/ol502633j","10.1021/jo302205t","10.1002/chem.200700342","10.1021/ol060669w","10.1021/ja060018v"],"reassignments":[{"reference_doi":"10.7164/antibiotics.57.156","structure_smiles":"CO[C@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H]1C/C=C/C=C/C[C@H](O)[C@@H]2O[C@@H]2[C@@H](O)[C@@H](C)/C=C(C)/C=C(\\C)C(=O)O1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.7164/antibiotics.47.1226","structure_smiles":"C[C@@H]1/C=C(/C=C(/C(=O)O[C@@H](C/C=C/C=C/C[C@H]([C@@H]2[C@@H]([C@@H]1O)O2)O)[C@@H](C)CCC(C(C)C(C(C)C(C)OC)O)O)\\C)\\C","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.7164/antibiotics.57.156","structure_smiles":"CO[C@H](C)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H]1C/C=C/C=C/C[C@H](O)[C@@H]2O[C@@H]2[C@@H](O)[C@@H](C)/C=C(C)/C=C(\\C)C(=O)O1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000058"},{"external_db_name":"npmrd","external_db_code":"NP0022604"}],"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":"COC(C)C(C)C(O)C(C)C(O)CC[C@H](C)[C@@H]1C\\C=C\\C=C\\C[C@@H](O)[C@H]2O[C@@H]2[C@H](O)[C@H](C)\\C=C(/C)\\C=C(C)\\C(=O)O1","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=VOLRALTUADVHPT-VVTOKWSESA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Enoate esters","Epoxides","Ethers","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Secondary alcohols"],"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/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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aliphatic alcohol (CHEBI:2571)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","monocarboxylic acid (CHEBI:25384)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","macrolide (CHEBI:25106)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty alcohols (FA05)","Macrolides and lactone polyketides (PK04)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Bafilomycins"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}