{"id":17902,"npaid":"NPA017902","original_name":"Reveromycin F","mol_formula":"C37H54O11","mol_weight":"674.8280","exact_mass":"674.3666","inchikey":"LERGBDZGLQLWCD-SFKKXSHQSA-N","smiles":"CCCCC[C@@]1(CC[C@@]2(O1)CC[C@@H]([C@H](O2)C/C=C(\\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)[C@H](/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O","cluster_id":1793,"node_id":1452,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C37H54O11/c1-6-7-8-20-36(31(15-11-26(3)24-34(43)44)46-35(45)18-17-33(41)42)22-23-37(48-36)21-19-28(5)30(47-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-16,24,27-31,38H,6-8,14,17-23H2,1-5H3,(H,39,40)(H,41,42)(H,43,44)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1","m_plus_h":"675.3739","m_plus_na":"697.3558","origin_reference":{"doi":"10.1039/c0ob00654h","pmid":21152660,"authors":"Fremlin, Leith; Farrugia, Michelle; Piggott, Andrew M; Khalil, Zeinab; Lacey, Ernest; Capon, Robert J","title":"Reveromycins revealed: new polyketide spiroketals from Australian marine-derived and terrestrial Streptomyces spp. A case of natural products vs. artifacts","journal":"Organic & Biomolecular Chemistry","year":2011,"volume":"9","issue":"4","pages":"1201-1211"},"origin_organism":{"id":5340,"type":"Bacterium","genus":"Streptomyces","species":"sp MST-RA7781","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":"10.1039/c0ob00654h","structure_smiles":"CCCCC[C@@]1(CC[C@@]2(O1)CC[C@@H]([C@H](O2)C/C=C(\\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)[C@H](/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009637"}],"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":"CCCCC[C@@]1(CC[C@]2(CC[C@H](C)[C@@H](C\\C=C(/C)\\C=C\\[C@H](O)[C@@H](C)\\C=C\\C(O)=O)O2)O1)[C@@H](OC(=O)CCC(O)=O)\\C=C\\C(\\C)=C\\C(O)=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=LERGBDZGLQLWCD-SFKKXSHQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002049","name":"Terpene glycosides","chemont_id":"CHEMONTID:0002049","description":"Prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone."},"ancestors":["Acetals","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diterpene glycosides","Diterpenoids","Ethers","Fatty Acyls","Fatty acid esters","Fatty alcohols","Hydrocarbon derivatives","Ketals","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxolanes","Prenol lipids","Secondary alcohols","Terpene glycosides","Tetracarboxylic acids and derivatives"],"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 glycosides. 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This term, once abandoned, has been reinstated as a subclass of acetals."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. 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":["diterpenoid (CHEBI:23849)","organooxygen compound (CHEBI:36963)","aliphatic alcohol (CHEBI:2571)","ketal (CHEBI:59777)","fatty acid ester (CHEBI:35748)","oxanes (CHEBI:46942)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","diterpene glycoside (CHEBI:71939)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","terpene glycoside (CHEBI:61777)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Fatty alcohols (FA05)","Fatty esters (FA07)","Prenol Lipids (PR)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}