{"id":31278,"npaid":"NPA031278","original_name":"A-Pinene","mol_formula":"C10H16","mol_weight":"136.2380","exact_mass":"136.1252","inchikey":"ZJUDTXCEVUJEOX-DTWKUNHWSA-N","smiles":"CC1=C[C@H]2C[C@@H](C1)C2(C)C","cluster_id":9108,"node_id":6122,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H16/c1-7-4-8-6-9(5-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1","m_plus_h":"137.1325","m_plus_na":"159.1144","origin_reference":{"doi":"10.1016/0045-6535(96)00051-3","pmid":null,"authors":"Ken Wilkins","title":"Volatile metabolites from actinomycetes","journal":"Chemosphere","year":1996,"volume":"32","issue":"7","pages":"1427-1434"},"origin_organism":{"id":10367,"type":"Bacterium","genus":"Streptomyces","species":"griseus sp. griseus DSM 40236","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":"10.1016/0045-6535(96)00051-3","structure_smiles":"CC1=C[C@H]2C[C@@H](C1)C2(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004475","name":"Unsaturated hydrocarbons","chemont_id":"CHEMONTID:0004475","description":"Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double, triple, or aromatic bonds."},"smiles":"CC1=C[C@H]2C[C@@H](C1)C2(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=ZJUDTXCEVUJEOX-DTWKUNHWSA-N","subclass":{"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."},"ancestors":["Branched unsaturated hydrocarbons","Chemical entities","Cyclic olefins","Hydrocarbons","Olefins","Organic compounds","Polycyclic hydrocarbons","Unsaturated aliphatic hydrocarbons","Unsaturated hydrocarbons"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002837","name":"Hydrocarbons","chemont_id":"CHEMONTID:0002837","description":"Organic compounds made up only of carbon and hydrogen atoms."},"description":"This compound belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.","substituents":["Branched unsaturated hydrocarbon","Polycyclic hydrocarbon","Cyclic olefin","Unsaturated aliphatic hydrocarbon","Olefin","Aliphatic homopolycyclic compound"],"direct_parent":{"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."},"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)","chemical entity (CHEBI:24431)","organic molecule (CHEBI:72695)","olefin (CHEBI:33641)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pinane monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}