{"id":1959,"npaid":"NPA001959","original_name":"Hirsutenol D","mol_formula":"C15H18O5","mol_weight":"278.3040","exact_mass":"278.1154","inchikey":"JFWLAFHHNSFQBT-AYRXBEOTSA-N","smiles":"C[C@]12C(=C)C(=O)C[C@]1([C@@H](C3=C2[C@@H](C(C3=O)(C)C)O)O)O","cluster_id":1227,"node_id":28,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1","m_plus_h":"279.1227","m_plus_na":"301.1046","origin_reference":{"doi":"10.1038/ja.2006.16","pmid":16629412,"authors":"Yoo, Nam-Hee; Kim, Jong-Pyung; Yun, Bong-Sik; Ryoo, In-Ja; Lee, In-Kyoung; Yoon, Eui-Soo; Koshino, Hiroyuki; Yoo, Ick-Dong","title":"Hirsutenols D, E and F, new sesquiterpenes from the culture broth of Stereum hirsutum","journal":"Journal of Antibiotics","year":2006,"volume":"59","issue":"2","pages":"110-113"},"origin_organism":{"id":138,"type":"Fungus","genus":"Stereum","species":"hirsutum","taxon":{"id":1494,"name":"Stereum","rank":"genus","taxon_db":"mycobank","external_id":"18596","ncbi_id":5644,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1492,"name":"Stereaceae","rank":"family","taxon_db":"mycobank","external_id":"81424","ncbi_id":103376}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2006.16","structure_smiles":"C[C@]12C(=C)C(=O)C[C@]1([C@@H](C3=C2[C@@H](C(C3=O)(C)C)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006295"}],"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)[C@@H](O)C2=C([C@@H](O)[C@]3(O)CC(=O)C(=C)[C@]23C)C1=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=JFWLAFHHNSFQBT-AYRXBEOTSA-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","Cyclic alcohols and derivatives","Cyclic ketones","Hydrocarbon derivatives","Ketones","Linear triquinanes","Lipids and lipid-like molecules","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Prenol lipids","Secondary alcohols","Sesquiterpenoids","Tertiary alcohols","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","Tertiary alcohol","Cyclic alcohol","Cyclic ketone","Secondary alcohol","Ketone","Polyol","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/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/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/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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":["tertiary alcohol (CHEBI:26878)","secondary alcohol (CHEBI:35681)","cyclic ketone (CHEBI:3992)","organic hydroxy compound (CHEBI:33822)","polyol (CHEBI:26191)","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)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","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":["Hirsutane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}