{"id":17608,"npaid":"NPA017608","original_name":"Ubiquinone-40","mol_formula":"C49H74O4","mol_weight":"727.1270","exact_mass":"726.5587","inchikey":"ICFIZJQGJAJRSU-SGHXUWJISA-N","smiles":"CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C","cluster_id":159,"node_id":150,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+","m_plus_h":"727.5660","m_plus_na":"749.5479","origin_reference":{"doi":"10.1038/204080b0","pmid":14240125,"authors":"Osnitskaya, LK; Threlfall, DR; Goodwin, TW","title":"Ubiquinone-40 and vitamin K2 (40) in Chromatium vinosum","journal":"Nature","year":1964,"volume":"204","issue":"4953","pages":"80-81"},"origin_organism":{"id":5293,"type":"Bacterium","genus":"Chromatium","species":"vinosum","taxon":{"id":141,"name":"Chromatium","rank":"genus","taxon_db":"lpsn","external_id":"516997","ncbi_id":1047,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":139,"name":"Chromatiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135613},{"id":140,"name":"Chromatiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1046}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/204080b0","structure_smiles":"CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004839"}],"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":"COC1=C(OC)C(=O)C(C\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C(C)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=ICFIZJQGJAJRSU-SGHXUWJISA-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":["Benzoquinones","Carbonyl compounds","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","P-benzoquinones","Polyprenylbenzoquinones","Polyterpenoids","Prenol lipids","Prenylquinones","Quinone and hydroquinone lipids","Quinones","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":["Polyterpenoid","Polyprenylbenzoquinone","Ubiquinone skeleton","Quinone","P-benzoquinone","Vinylogous ester","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","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/C0001825","name":"Polyterpenoids","chemont_id":"CHEMONTID:0001825","description":"Terpenoids consisting of more than eight isoprene units."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001294","name":"Polyprenylbenzoquinones","chemont_id":"CHEMONTID:0001294","description":"Compounds containing a polyisoprene chain attached to a quinone at the second ring position."},{"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/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":[{"source":"CHEBI","source_id":"CHEBI:61683","annotations":["ubiquinones"]},{"source":"KEGG","source_id":"C17569","annotations":["ubiquinones"]},{"source":"LIPID MAPS","source_id":"LMPR02010005","annotations":["Ubiquinones"]}],"predicted_chebi_terms":["polyterpene (CHEBI:51960)","prenylquinone (CHEBI:26255)","p-quinone (CHEBI:25830)","benzoquinones (CHEBI:22729)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ubiquinones (CHEBI:16389)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Polyterpenes (PR0108)","Quinones and hydroquinones (PR02)","Ubiquinones (PR0201)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Prenyl quinone meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}