{"id":33320,"npaid":"NPA033320","original_name":"Flavoglaucin","mol_formula":"C19H28O3","mol_weight":"304.4300","exact_mass":"304.2038","inchikey":"RGRXZGKXEJHPQQ-UHFFFAOYSA-N","smiles":"CCCCCCCC1=C(O)C=C(CC=C(C)C)C(O)=C1C=O","cluster_id":80,"node_id":75,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H28O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h10,12-13,21-22H,4-9,11H2,1-3H3","m_plus_h":"305.2111","m_plus_na":"327.1930","origin_reference":{"doi":"10.1038/164026a0","pmid":18153290,"authors":"Quilico; Panizzi; Mugnaini","title":"Structure of Flavoglaucin and Auroglaucin","journal":"Nature","year":1949,"volume":"164","issue":"nan","pages":"26-27"},"origin_organism":{"id":2079,"type":"Fungus","genus":"Aspergillus","species":"glaucus","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/164026a0","structure_smiles":"CCCCCCCC1=C(O)C=C(CC=C(C)C)C(O)=C1C=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002234"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133215%Suspect related to NCGC00381406-01!2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde (predicted molecular formula SIRIUS: C18H26O3 / BUDDY: C18H26O3) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973011%Suspect related to NCGC00381406-01!2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde (predicted molecular formula: C18H26O) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009973012%Suspect related to NCGC00381406-01!2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde (predicted molecular formula: C18H26O3) with delta m/z -14.016 (putative explanation: Ala->Gly substitution|Gln->Asn substitution|Glu->Asp substitution|Leu/Ile->Val substitution|Thr->Ser substitution; atomic difference: -1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H|-1C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000847971%NCGC00381406-01!2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012133214%Suspect related to NCGC00381406-01!2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde (predicted molecular formula SIRIUS: C18H26O / BUDDY: C18H26O) with delta m/z -46.005 (putative explanation: ISD a-series (C-Term); atomic difference: -1C,-2H,-2O) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0071205"}],"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":"CCCCCCCC1=C(O)C=C(CC=C(C)C)C(O)=C1C=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=RGRXZGKXEJHPQQ-UHFFFAOYSA-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":["1-hydroxy-2-unsubstituted benzenoids","Aldehydes","Aryl-aldehydes","Benzaldehydes","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Hydrocarbon derivatives","Hydroquinones","Hydroxybenzaldehydes","Lipids and lipid-like molecules","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Prenol lipids","Prenylated hydroquinones","Quinone and hydroquinone lipids","Vinylogous acids"],"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 prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain.","substituents":["Prenylbenzoquinol","Hydroxybenzaldehyde","Hydroquinone","Benzoyl","Benzaldehyde","Aryl-aldehyde","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Vinylogous acid","Organic oxide","Hydrocarbon derivative","Aldehyde","Organooxygen compound","Organic oxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002801","name":"Prenylated hydroquinones","chemont_id":"CHEMONTID:0002801","description":"Quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003978","name":"Hydroxybenzaldehydes","chemont_id":"CHEMONTID:0003978","description":"Organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000136","name":"Hydroquinones","chemont_id":"CHEMONTID:0000136","description":"Compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl 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":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:68188","annotations":["hydroquinones"]}],"predicted_chebi_terms":["hydroxybenzaldehyde (CHEBI:24673)","hydroquinones (CHEBI:24646)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","aldehyde (CHEBI:17478)","arenecarbaldehyde (CHEBI:33855)","benzaldehydes (CHEBI:22698)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","benzenes (CHEBI:22712)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Quinones and hydroquinones (PR02)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}