{"id":12927,"npaid":"NPA012927","original_name":"FD-895","mol_formula":"C31H50O9","mol_weight":"566.7320","exact_mass":"566.3455","inchikey":"LDCZLUDGHYDTHV-GNMWXTAOSA-N","smiles":"CC[C@H](OC)[C@H](C)[C@@H]1O[C@@H]1[C@H](O)[C@H](C)/C=C/C=C(\\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C","cluster_id":1709,"node_id":1394,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H50O9/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+/t18-,20+,21+,23-,24+,25+,27-,28-,29+,30-,31-/m1/s1","m_plus_h":"567.3528","m_plus_na":"589.3347","origin_reference":{"doi":"10.7164/antibiotics.47.1395","pmid":7844034,"authors":"Seki-Asano; Okazaki; Yamagishi; Sakai; Takayama; Hanada; Morimoto; Takatsuki; Mizoue","title":"Isolation and characterization of a new 12-membered macrolide FD-895","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"12","pages":"1395-1401"},"origin_organism":{"id":4550,"type":"Bacterium","genus":"Streptomyces","species":"hygroscopicus A-9561","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/ol3023006"],"reassignments":[{"reference_doi":"10.1021/ol3023006","structure_smiles":"CC[C@H](OC)[C@H](C)[C@@H]1O[C@@H]1[C@H](O)[C@H](C)/C=C/C=C(\\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.7164/antibiotics.47.1395","structure_smiles":"CCC(C(C)C1C(O1)C(C(C)/C=C/C=C(\\C)/C2C(/C=C/C(C(CCC(CC(=O)O2)O)(C)O)OC(=O)C)C)O)OC","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ol3023006","structure_smiles":"CC[C@H](OC)[C@H](C)[C@@H]1O[C@@H]1[C@H](O)[C@H](C)/C=C/C=C(\\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022519"},{"external_db_name":"npmrd","external_db_code":"NP0259819"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CCC(OC)C(C)C1OC1C(O)C(C)\\C=C\\C=C(/C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)\\C=C\\C1C","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=LDCZLUDGHYDTHV-FPZDJJGISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001283","name":"Terpene lactones","chemont_id":"CHEMONTID:0001283","description":"Prenol lipids containing a lactone ring."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Diterpene lactones","Diterpenoids","Epoxides","Ethers","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Macrolides and analogues","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenylpropanoids and polyketides","Prenol lipids","Secondary alcohols","Terpene lactones","Tertiary alcohols"],"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 diterpene lactones. 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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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","macrolide (CHEBI:25106)","aliphatic alcohol (CHEBI:2571)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","diterpene lactone (CHEBI:49193)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organooxygen compound (CHEBI:36963)","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)","terpene lactone (CHEBI:37668)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Macrolides and lactone polyketides (PK04)","Fatty alcohols (FA05)","Dicarboxylic acids (FA0117)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Macrolide lactones"],"pathway_results":["Polyketides"],"superclass_results":["Macrolides"]}}