{"id":24148,"npaid":"NPA024148","original_name":"Eutypellol A","mol_formula":"C12H20O","mol_weight":"180.2910","exact_mass":"180.1514","inchikey":"XLROWUDPZIGXMO-WOPDTQHZSA-N","smiles":"CC1=C[C@H]2[C@H]([C@]2(C)CCCO)CC1","cluster_id":7390,"node_id":5056,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H20O/c1-9-4-5-10-11(8-9)12(10,2)6-3-7-13/h8,10-11,13H,3-7H2,1-2H3/t10-,11+,12+/m1/s1","m_plus_h":"181.1587","m_plus_na":"203.1406","origin_reference":{"doi":"10.1080/10286020.2016.1189906","pmid":27256790,"authors":"Liu, Hong-Xin; Zhang, Ling; Chen, Yu-Chan; Sun, Zhang-Hua; Pan, Qing-Ling; Li, Hao-Hua; Zhang, Wei-Min","title":"Monoterpenes and sesquiterpenes from the marine sediment-derived fungus Eutypella scoparia FS46","journal":"Journal of Asian Natural Products Research","year":2017,"volume":"19","issue":"2","pages":"145-151"},"origin_organism":{"id":172,"type":"Fungus","genus":"Eutypella","species":"scoparia FS26","taxon":{"id":1027,"name":"Eutypella","rank":"genus","taxon_db":"mycobank","external_id":"1951","ncbi_id":140192,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":993,"name":"Xylariales","rank":"order","taxon_db":"mycobank","external_id":"90505","ncbi_id":37989},{"id":1024,"name":"Diatrypaceae","rank":"family","taxon_db":"mycobank","external_id":"80692","ncbi_id":42364}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2016.1189906","structure_smiles":"CC1=C[C@H]2[C@H]([C@]2(C)CCCO)CC1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015451"}],"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":"[H][C@@]12CCC(C)=C[C@]1([H])[C@@]2(C)CCCO","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=XLROWUDPZIGXMO-WOPDTQHZSA-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","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monoterpenoids","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Primary 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":["Carane monoterpenoid","Bicyclic monoterpenoid","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":["primary alcohol (CHEBI:15734)","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)","organic hydroxy compound (CHEBI:33822)","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":["Cyclobisabolane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}