{"id":31410,"npaid":"NPA031410","original_name":"Limonene","mol_formula":"C10H16","mol_weight":"136.2380","exact_mass":"136.1252","inchikey":"XMGQYMWWDOXHJM-UHFFFAOYSA-N","smiles":"C=C(C)C1CC=C(C)CC1","cluster_id":3689,"node_id":2773,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3","m_plus_h":"137.1325","m_plus_na":"159.1144","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=C(C)C1CC=C(C)CC1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721556%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721542%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721543%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721544%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721545%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721546%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721547%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721548%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721549%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721550%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721551%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721552%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721553%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721554%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00004721555%d-LIMONENE%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425664%HMDB:HMDB03375-2274 D-Limonene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000425842%HMDB:HMDB04321-2382 (+)-Limonene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426195%HMDB:HMDB03375-2276 D-Limonene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426493%HMDB:HMDB03375-2275 D-Limonene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426928%HMDB:HMDB04321-2383 (+)-Limonene%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000426964%HMDB:HMDB04321-2384 (+)-Limonene%3"}],"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)C1CCC(C)=CC1","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=XMGQYMWWDOXHJM-UHFFFAOYSA-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":["Branched unsaturated hydrocarbons","Chemical entities","Cyclic olefins","Cycloalkenes","Hydrocarbons","Lipids and lipid-like molecules","Menthane monoterpenoids","Monocyclic monoterpenoids","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 menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.","substituents":["P-menthane monoterpenoid","Monocyclic monoterpenoid","Branched unsaturated hydrocarbon","Cycloalkene","Cyclic olefin","Unsaturated aliphatic hydrocarbon","Unsaturated hydrocarbon","Olefin","Hydrocarbon","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001401","name":"Menthane monoterpenoids","chemont_id":"CHEMONTID:0001401","description":"Monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"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/C0000017","name":"Cycloalkenes","chemont_id":"CHEMONTID:0000017","description":"Unsaturated monocyclic hydrocarbons having one endocyclic double bond."},{"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:15384","annotations":["monoterpene"]},{"source":"KEGG","source_id":"C06078","annotations":["Menthane monoterpenoids","Terpenoids"]},{"source":"META CYC","source_id":"CPD-8785","annotations":["a limonene"]}],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","hydrocarbon (CHEBI:24632)","cyclic olefin (CHEBI:33642)","p-menthane monoterpenoid (CHEBI:25186)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","olefin (CHEBI:33641)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Menthane monoterpenoids (PR010209)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Menthane monoterpenoids","Monocyclic monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}