{"id":10098,"npaid":"NPA010098","original_name":"Cucumin H","mol_formula":"C15H22O2","mol_weight":"234.3390","exact_mass":"234.1620","inchikey":"VPYSTMZLNKAVRU-VHDGCEQUSA-N","smiles":"C[C@@]12CCC[C@@]1(C(=O)C3=C2[C@H](C(C3)(C)C)O)C","cluster_id":4096,"node_id":28,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H22O2/c1-13(2)8-9-10(12(13)17)14(3)6-5-7-15(14,4)11(9)16/h12,17H,5-8H2,1-4H3/t12-,14+,15-/m1/s1","m_plus_h":"235.1693","m_plus_na":"257.1512","origin_reference":{"doi":"10.1002/(sici)1099-0690(199801)1998:1%3c73::aid-ejoc73%3e3.0.co;2-f","pmid":null,"authors":"Hellwig, Veronika; Dasenbrock, Johannes; Schumann, Susanne; Steglich, Wolfgang; Leonhardt, Klaus; Anke, Timm","title":"New Triquinane-Type Sesquiterpenoids from Macrocystidia cucumis (Basidiomycetes)","journal":"European Journal of Organic Chemistry","year":1998,"volume":"1998","issue":"1","pages":"2295-2298"},"origin_organism":{"id":802,"type":"Fungus","genus":"Macrocystidia","species":"cucumis","taxon":{"id":1415,"name":"Macrocystidia","rank":"genus","taxon_db":"mycobank","external_id":"18004","ncbi_id":182054,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1406,"name":"Marasmiaceae","rank":"family","taxon_db":"mycobank","external_id":"80977","ncbi_id":654128}]}},"syntheses":["10.1021/ol034635p"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/(sici)1099-0690(199801)1998:1%3c73::aid-ejoc73%3e3.0.co;2-f","structure_smiles":"C[C@@]12CCC[C@@]1(C(=O)C3=C2[C@H](C(C3)(C)C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0143964"}],"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":"CC1(C)CC2=C([C@H]1O)[C@]1(C)CCC[C@]1(C)C2=O","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=VPYSTMZLNKAVRU-VHDGCEQUSA-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","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Ketones","Linear triquinanes","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Secondary alcohols","Sesquiterpenoids","Triquinane 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 linear triquinanes. These are triquinane with a structure based on a [6.3.0.0^2,6] undecane carbon skeleton.","substituents":["Linear triquinane sesquiterpenoid","Secondary alcohol","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003583","name":"Linear triquinanes","chemont_id":"CHEMONTID:0003583","description":"Triquinane with a structure based on a [6.3.0.0^2,6] undecane carbon skeleton."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002004","name":"Triquinane sesquiterpenoids","chemont_id":"CHEMONTID:0002004","description":"Sesquiterpenoids with a structure based on the triquinane backbone."}],"alternative_parents":[{"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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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":["secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","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)","carbonyl compound (CHEBI:36586)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}