{"id":12936,"npaid":"NPA012936","original_name":"2-decaprenyl-6-methoxyphenol","mol_formula":"C57H88O2","mol_weight":"805.3290","exact_mass":"804.6784","inchikey":"FYLLWSGFAAQKHU-GBBROCKZSA-N","smiles":"CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C","cluster_id":308,"node_id":280,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+","m_plus_h":"805.6857","m_plus_na":"827.6676","origin_reference":{"doi":"10.1021/ja00976a036","pmid":5980878,"authors":"Olsen, R K; Daves, G D; Moore, H W; Folkers, K; Parson, W W; Rudney, H","title":"2-multiprenylphenols and 2-decaprenyl-6-methoxyphenol, biosynthetic precursors of ubiquinones","journal":"Journal of the American Chemical Society","year":1966,"volume":"88","issue":"24","pages":"5919-5923"},"origin_organism":{"id":1711,"type":"Bacterium","genus":"Rhodospirillum","species":"rubrum","taxon":{"id":9,"name":"Rhodospirillum","rank":"genus","taxon_db":"lpsn","external_id":"517113","ncbi_id":1081,"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":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":4,"name":"Rhodospirillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":204441},{"id":8,"name":"Rhodospirillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":41295}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja00976a036","structure_smiles":"CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021794"}],"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=CC=CC(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)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)=C1O","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=FYLLWSGFAAQKHU-GBBROCKZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002221","name":"Polyprenylphenols","chemont_id":"CHEMONTID:0002221","description":"Compounds containing a polyisoprene chain attached to a phenol group."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","2-polyprenyl-6-methoxyphenols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Chemical entities","Ethers","Hydrocarbon derivatives","Lipids and lipid-like molecules","Methoxybenzenes","Methoxyphenols","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds","Polyprenylphenols","Polyterpenoids","Prenol lipids"],"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 polyprenylphenols. These are compounds containing a polyisoprene chain attached to a phenol group.","substituents":["Polyterpenoid","2-polyprenyl-6-methoxyphenol","Polyprenylphenol","Methoxyphenol","Anisole","Phenoxy compound","Phenol ether","Methoxybenzene","1-hydroxy-4-unsubstituted benzenoid","Phenol","Alkyl aryl ether","Benzenoid","Monocyclic benzene moiety","Ether","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002221","name":"Polyprenylphenols","chemont_id":"CHEMONTID:0002221","description":"Compounds containing a polyisoprene chain attached to a phenol group."},"intermediate_nodes":[],"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/C0003083","name":"2-polyprenyl-6-methoxyphenols","chemont_id":"CHEMONTID:0003083","description":"Compounds containing a polyisoprene chain attached at the 2-position of a 6-methoxyphenol group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:50774","annotations":["aromatic ether","phenols"]}],"predicted_chebi_terms":["polyterpene (CHEBI:51960)","phenols (CHEBI:33853)","methoxybenzene (CHEBI:51683)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Polyterpenes (PR0108)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Prenyl quinone meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}