{"id":33047,"npaid":"NPA033047","original_name":"Brasilane F","mol_formula":"C15H26O2","mol_weight":"238.3710","exact_mass":"238.1933","inchikey":"IVTGJGOYPCEGPH-MHDGFBEUSA-N","smiles":"CC(CO)=C1CC(C)(C)C[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C","cluster_id":1840,"node_id":1487,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H26O2/c1-9(8-16)12-6-15(3,4)7-13-10(2)14(17)5-11(12)13/h10-11,13-14,16-17H,5-8H2,1-4H3/t10-,11-,13+,14-/m1/s1","m_plus_h":"239.2006","m_plus_na":"261.1825","origin_reference":{"doi":"10.1039/d0cc03950k","pmid":null,"authors":"Feng, Jin; Surup, Frank; Hauser, Maurice; Miller, Anna; Wennrich, Jan-Peer; Stadler, Marc; Cox, Russell J.; Kuhnert, Eric","title":"Biosynthesis of oxygenated brasilane terpene glycosides involves a promiscuous N-acetylglucosamine transferase.","journal":"Chemical Communications","year":2020,"volume":"56","issue":null,"pages":"12419-12422"},"origin_organism":{"id":10693,"type":"Fungus","genus":"Annulohypoxylon","species":"truncatum strain CBS 140778","taxon":{"id":995,"name":"Annulohypoxylon","rank":"genus","taxon_db":"mycobank","external_id":"500298","ncbi_id":326606,"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":994,"name":"Hypoxylaceae","rank":"family","taxon_db":"mycobank","external_id":"81885","ncbi_id":2033035}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/d0cc03950k","structure_smiles":"CC(CO)=C1CC(C)(C)C[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002260"}],"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":"C[C@H]1[C@H](O)C[C@H]2[C@H]1CC(C)(C)CC2=C(C)CO","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=IVTGJGOYPCEGPH-MHDGFBEUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Alcohols and polyols","Chemical entities","Cyclic alcohols and derivatives","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Lipids and lipid-like molecules","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Sesquiterpenoids"],"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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Brasilane sesquiterpenoid","Sesquiterpenoid","Fatty alcohol","Fatty acyl","Cyclic alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001334","name":"Fatty alcohols","chemont_id":"CHEMONTID:0001334","description":"Aliphatic alcohols consisting of a chain of a least six carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}