{"id":1591,"npaid":"NPA001591","original_name":"Pentalenene","mol_formula":"C15H24","mol_weight":"204.3570","exact_mass":"204.1878","inchikey":"YGIVIHRLDOVJLL-GUIRCDHDSA-N","smiles":"C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C)(C)C","cluster_id":1029,"node_id":887,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1","m_plus_h":"205.1951","m_plus_na":"227.1770","origin_reference":{"doi":"10.7164/antibiotics.33.92","pmid":7372558,"authors":"Seto, H; Yonehara, H","title":"Studies on the biosynthesis of pentalenolactone. III. Isolation of a biosynthetic intermediate hydrocarbon, pentalenene","journal":"Journal of Antibiotics","year":1980,"volume":"33","issue":"1","pages":"92-93"},"origin_organism":{"id":1159,"type":"Bacterium","genus":"Streptomyces","species":"griseochromogenes","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/jo001792i"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.33.92","structure_smiles":"C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0022149"}],"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]1CC[C@H]2C(C)=C[C@@H]3CC(C)(C)C[C@]123","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=YGIVIHRLDOVJLL-GUIRCDHDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Angular triquinanes","Branched unsaturated hydrocarbons","Chemical entities","Cyclic olefins","Hydrocarbons","Lipids and lipid-like molecules","Olefins","Organic compounds","Polycyclic hydrocarbons","Prenol lipids","Sesquiterpenoids","Triquinane sesquiterpenoids","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 angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] undecane carbon skeleton.","substituents":["Angular triquinane sesquiterpenoid","Branched unsaturated hydrocarbon","Polycyclic hydrocarbon","Cyclic olefin","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Hydrocarbon","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003582","name":"Angular triquinanes","chemont_id":"CHEMONTID:0003582","description":"Triquinane with a structure based on a [6.3.0.0^1,5] undecane carbon skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002004","name":"Triquinane sesquiterpenoids","chemont_id":"CHEMONTID:0002004","description":"Sesquiterpenoids with a structure based on the triquinane backbone."}],"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/C0004622","name":"Branched unsaturated hydrocarbons","chemont_id":"CHEMONTID:0004622","description":"Hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch."},{"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":[{"source":"CHEBI","source_id":"CHEBI:17251","annotations":["sesquiterpene","ortho-fused tricyclic hydrocarbon"]}],"predicted_chebi_terms":["hydrocarbon (CHEBI:24632)","cyclic olefin (CHEBI:33642)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","olefin (CHEBI:33641)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Pentalenane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}