{"id":31244,"npaid":"NPA031244","original_name":"4-Thujanol (cis-Sabinene hydrate)","mol_formula":"C10H18O","mol_weight":"154.2530","exact_mass":"154.1358","inchikey":"KXSDPILWMGFJMM-KXUCPTDWSA-N","smiles":"CC(C)[C@]12CC[C@](C)(O)[C@H]1C2","cluster_id":9096,"node_id":6115,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1","m_plus_h":"155.1431","m_plus_na":"177.1250","origin_reference":{"doi":"10.1002/cbic.201300329","pmid":24243698,"authors":"Patrick Rabe, Christian A. Citron, Jeroen S. Dickschat","title":"Volatile terpenes from actinomycetes: a biosynthetic study correlating chemical analyses to genome data.","journal":"ChemBioChem","year":2013,"volume":"14","issue":"17","pages":"2345-2354"},"origin_organism":{"id":10357,"type":"Bacterium","genus":"Saccharopolyspora","species":"spinosa NRRL 18395","taxon":{"id":240,"name":"Saccharopolyspora","rank":"genus","taxon_db":"lpsn","external_id":"516530","ncbi_id":1835,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/cbic.201300329","structure_smiles":"CC(C)[C@]12CC[C@](C)(O)[C@H]1C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0044993"}],"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@@]12C[C@@H]1[C@@](C)(O)CC2","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=KXSDPILWMGFJMM-KXUCPTDWSA-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":["Alcohols and polyols","Bicyclic monoterpenoids","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoterpenoids","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Tertiary alcohols"],"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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.","substituents":["Bicyclic monoterpenoid","Thujane monoterpenoid","Tertiary alcohol","Cyclic alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001564","name":"Bicyclic monoterpenoids","chemont_id":"CHEMONTID:0001564","description":"Monoterpenoids containing exactly 2 rings, which are fused to each other."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tertiary alcohol (CHEBI:26878)","organic hydroxy compound (CHEBI:33822)","organic molecule (CHEBI:72695)","monoterpenoid (CHEBI:25409)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Bicyclic monoterpenoids (PR010212)","Prenol Lipids (PR)","C10 isoprenoids (monoterpenes) (PR0102)"]},"npclassifier":{"isglycoside":false,"class_results":["Thujane monoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Monoterpenoids"]}}