{"id":22424,"npaid":"NPA022424","original_name":"Antroquinonol N","mol_formula":"C24H34O5","mol_weight":"402.5310","exact_mass":"402.2406","inchikey":"FGNQCSVHEUANOF-UGPPNHOWSA-N","smiles":"CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/C[C@@H](C=C(C)C)O","cluster_id":159,"node_id":150,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H34O5/c1-15(2)13-19(25)14-17(4)10-8-9-16(3)11-12-20-18(5)21(26)23(28-6)24(29-7)22(20)27/h10-11,13,19,25H,8-9,12,14H2,1-7H3/b16-11+,17-10+/t19-/m1/s1","m_plus_h":"403.2479","m_plus_na":"425.2298","origin_reference":{"doi":"10.1021/acs.jnatprod.7b00223","pmid":28898082,"authors":"Chen, Mei-Chuan; Cho, Ting-Yu; Kuo, Yueh-Hsiung; Lee, Tzong-Huei","title":"Meroterpenoids from a Medicinal Fungus Antrodia cinnamomea","journal":"Journal of Natural Products","year":2017,"volume":"80","issue":"9","pages":"2439-2446"},"origin_organism":{"id":1954,"type":"Fungus","genus":"Antrodia","species":"cinnamomea","taxon":{"id":1519,"name":"Antrodia","rank":"genus","taxon_db":"mycobank","external_id":"17083","ncbi_id":40415,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1518,"name":"Fomitopsidaceae","rank":"family","taxon_db":"mycobank","external_id":"81772","ncbi_id":1769247}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.7b00223","structure_smiles":"CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/C[C@@H](C=C(C)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016965"}],"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(CC\\C(C)=C(/[H])CC1=C(C)C(=O)C(OC)=C(OC)C1=O)=C(\\C)C[C@]([H])(O)C=C(C)C","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=FGNQCSVHEUANOF-UGPPNHOWSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001534","name":"Quinone and hydroquinone lipids","chemont_id":"CHEMONTID:0001534","description":"Lipids structurally characterized by the presence of a quinone or hydroquinone moiety."},"ancestors":["Alcohols and polyols","Benzoquinones","Carbonyl compounds","Chemical entities","Cyclic ketones","Diterpenoids","Fatty Acyls","Fatty alcohols","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-benzoquinones","Prenol lipids","Prenylquinones","Quinone and hydroquinone lipids","Quinones","Secondary alcohols","Ubiquinones","Vinylogous esters"],"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 ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).","substituents":["Diterpenoid","Ubiquinone skeleton","Fatty alcohol","Quinone","P-benzoquinone","Fatty acyl","Vinylogous ester","Cyclic ketone","Secondary alcohol","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001545","name":"Ubiquinones","chemont_id":"CHEMONTID:0001545","description":"Coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6)."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002802","name":"Prenylquinones","chemont_id":"CHEMONTID:0002802","description":"Quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001551","name":"Diterpenoids","chemont_id":"CHEMONTID:0001551","description":"Terpene compounds formed by four isoprene units."},{"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/C0002494","name":"P-benzoquinones","chemont_id":"CHEMONTID:0002494","description":"Benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diterpenoid (CHEBI:23849)","aliphatic alcohol (CHEBI:2571)","p-quinone (CHEBI:25830)","benzoquinones (CHEBI:22729)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","secondary alcohol (CHEBI:35681)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ubiquinones (CHEBI:16389)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","prenylquinone (CHEBI:26255)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C20 isoprenoids (diterpenes) (PR0104)","Fatty alcohols (FA05)","Ubiquinones (PR0201)","Prenol Lipids (PR)","Fatty Acyls (FA)","Quinones and hydroquinones (PR02)"]},"npclassifier":{"isglycoside":false,"class_results":["Prenyl quinone meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}