{"id":25669,"npaid":"NPA025669","original_name":"Cattleyene","mol_formula":"C20H32","mol_weight":"272.4760","exact_mass":"272.2504","inchikey":"RNFNEBCHHXUETQ-KSOAMXKZSA-N","smiles":"C[C@@H]1CCC2=C3C[C@@]4(C)CCC(C)(C)[C@H]4[C@@H]3CC[C@]21C","cluster_id":7761,"node_id":721,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H32/c1-13-6-7-16-15-12-19(4)11-10-18(2,3)17(19)14(15)8-9-20(13,16)5/h13-14,17H,6-12H2,1-5H3/t13-,14-,17-,19-,20+/m1/s1","m_plus_h":"273.2577","m_plus_na":"295.2396","origin_reference":{"doi":"10.1002/anie.201902950","pmid":31034729,"authors":"Rinkel, Jan; Steiner, Simon T.; Dickschat, Jeroen S.","title":"Diterpene Biosynthesis in Actinomycetes: Studies on Cattleyene Synthase and Phomopsene Synthase","journal":"Angewandte Chemie International Edition","year":2019,"volume":"58","issue":"27","pages":"9230-9233"},"origin_organism":{"id":3725,"type":"Bacterium","genus":"Streptomyces","species":"cattleya","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":"10.1002/anie.201902950","structure_smiles":"C[C@@H]1CCC2=C3C[C@@]4(C)CCC(C)(C)[C@H]4[C@@H]3CC[C@]21C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002309"},{"external_db_name":"npmrd","external_db_code":"NP0019639"}],"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":"C[C@@H]1CCC2=C3C[C@@]4(C)CCC(C)(C)[C@H]4[C@@H]3CC[C@@]12C","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=RNFNEBCHHXUETQ-KSOAMXKZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001549","name":"Monoterpenoids","chemont_id":"CHEMONTID:0001549","description":"Compounds containing a chain of two isoprene units."},"ancestors":["Chemical entities","Cyclic olefins","Hydrocarbons","Iridoids and derivatives","Lipids and lipid-like molecules","Monoterpenoids","Olefins","Organic compounds","Polycyclic hydrocarbons","Prenol lipids","Unsaturated aliphatic hydrocarbons","Unsaturated hydrocarbons"],"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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.","substituents":["11-noriridane monoterpenoid","Polycyclic hydrocarbon","Cyclic olefin","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Hydrocarbon","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001565","name":"Iridoids and derivatives","chemont_id":"CHEMONTID:0001565","description":"Monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004149","name":"Polycyclic hydrocarbons","chemont_id":"CHEMONTID:0004149","description":"Polycyclic organic compounds made up only of carbon and hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002840","name":"Cyclic olefins","chemont_id":"CHEMONTID:0002840","description":"Olefins that contain at least one ring in their structure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004476","name":"Unsaturated aliphatic hydrocarbons","chemont_id":"CHEMONTID:0004476","description":"Aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydrocarbon (CHEBI:24632)","cyclic olefin (CHEBI:33642)","iridoid monoterpenoid (CHEBI:50563)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","olefin (CHEBI:33641)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","monoterpenoid (CHEBI:25409)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids (PR010207)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)"]},"npclassifier":{"isglycoside":false,"class_results":["Eremophilane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}