{"id":31408,"npaid":"NPA031408","original_name":"Germacrene D","mol_formula":"C15H24","mol_weight":"204.3570","exact_mass":"204.1878","inchikey":"GAIBLDCXCZKKJE-RGZOGPIRSA-N","smiles":"C=C1/C=C/[C@@H](C(C)C)CC/C(C)=C/CC1","cluster_id":2814,"node_id":2171,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1","m_plus_h":"205.1951","m_plus_na":"227.1770","origin_reference":{"doi":"10.1128/aem.62.4.1295-1299.1996","pmid":16535293,"authors":"F C Pollak and R G Berger","title":"Geosmin and Related Volatiles in Bioreactor-Cultured Streptomyces citreus CBS 109.60.","journal":"Applied Environmental Microbiology","year":1996,"volume":"62","issue":"4","pages":"1295-1299"},"origin_organism":{"id":10404,"type":"Bacterium","genus":"Streptomyces","species":"citreus CBS 109.60","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":"10.1128/aem.62.4.1295-1299.1996","structure_smiles":"C=C1/C=C/[C@@H](C(C)C)CC/C(C)=C/CC1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0188697"}],"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":"CC(C)[C@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1","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=GAIBLDCXCZKKJE-RGZOGPIRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Branched unsaturated hydrocarbons","Chemical entities","Cyclic olefins","Germacrane sesquiterpenoids","Hydrocarbons","Lipids and lipid-like molecules","Olefins","Organic compounds","Prenol lipids","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 germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.","substituents":["Germacrane sesquiterpenoid","Branched unsaturated hydrocarbon","Cyclic olefin","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Hydrocarbon","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002456","name":"Germacrane sesquiterpenoids","chemont_id":"CHEMONTID:0002456","description":"Sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups."},"intermediate_nodes":[],"alternative_parents":[{"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 homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:49046","annotations":["germacrene D"]}],"predicted_chebi_terms":["hydrocarbon (CHEBI:24632)","cyclic olefin (CHEBI:33642)","germacrane sesquiterpenoid (CHEBI:68588)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","olefin (CHEBI:33641)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","sesquiterpenoid (CHEBI:26658)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Germacrane sesquiterpenoids (PR010309)","Prenol Lipids (PR)","C15 isoprenoids (sesquiterpenes) (PR0103)"]},"npclassifier":{"isglycoside":false,"class_results":["Germacrane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}