{"id":13284,"npaid":"NPA013284","original_name":"(E)-4,8-Dimethylnona-1,3,7-triene","mol_formula":"C11H18","mol_weight":"150.2650","exact_mass":"150.1409","inchikey":"LUKZREJJLWEWQM-YRNVUSSQSA-N","smiles":"CC(=CCC/C(=C/C=C)/C)C","cluster_id":4883,"node_id":3515,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+","m_plus_h":"151.1482","m_plus_na":"173.1301","origin_reference":{"doi":"10.1002/cbdv.200590062","pmid":17193176,"authors":"Dickschat, Jeroen S.; Martens, Torben; Brinkhoff, Thorsten; Simon, Meinhard; Schulz, Stefan","title":"Volatiles Released by aStreptomyces Species Isolated from the North Sea","journal":"Chemistry and Biodiversity","year":2005,"volume":"2","issue":"7","pages":"837-865"},"origin_organism":{"id":523,"type":"Bacterium","genus":"Streptomyces","species":"sp. strain GWS-BW-H5","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/cbdv.200590062","structure_smiles":"CC(=CCC/C(=C/C=C)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006779"}],"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)=CCC\\C(C)=C\\C=C","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=LUKZREJJLWEWQM-YRNVUSSQSA-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":["Acyclic monoterpenoids","Acyclic olefins","Alkatrienes","Branched unsaturated hydrocarbons","Chemical entities","Hydrocarbons","Lipids and lipid-like molecules","Monoterpenoids","Olefins","Organic compounds","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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.","substituents":["Acyclic monoterpenoid","Branched unsaturated hydrocarbon","Alkatriene","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Acyclic olefin","Hydrocarbon","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001127","name":"Acyclic monoterpenoids","chemont_id":"CHEMONTID:0001127","description":"Monoterpenes that do not contain a cycle."},"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/C0002841","name":"Alkatrienes","chemont_id":"CHEMONTID:0002841","description":"Acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds."},{"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 acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:60158","annotations":["alkatriene"]},{"source":"LIPID MAPS","source_id":"LMFA11000037","annotations":["Hydrocarbons"]}],"predicted_chebi_terms":["hydrocarbon (CHEBI:24632)","alkatriene (CHEBI:33647)","monoterpenoid (CHEBI:25409)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","olefin (CHEBI:33641)","acyclic olefin (CHEBI:33645)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Acyclic monoterpenoids (PR010201)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)"]},"npclassifier":{"isglycoside":false,"class_results":["Hydrocarbons"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty acyls"]}}