{"id":23284,"npaid":"NPA023284","original_name":"Asperphenone A","mol_formula":"C17H16O7","mol_weight":"332.3080","exact_mass":"332.0896","inchikey":"HNWSKAQTVNQOHM-UHFFFAOYSA-N","smiles":"CC1=C(C(=O)C(=C(C1=O)O)OC)CC2=C(C=CC(=C2O)C(=O)C)O","cluster_id":7116,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H16O7/c1-7-10(15(22)17(24-3)16(23)13(7)20)6-11-12(19)5-4-9(8(2)18)14(11)21/h4-5,19,21,23H,6H2,1-3H3","m_plus_h":"333.0969","m_plus_na":"355.0788","origin_reference":{"doi":"10.3390/md16020045","pmid":29385686,"authors":"Guo, Zhi-Kai; Zhou, Yi-Qin; Han, Hao; Wang, Wen; Xiang, Lang; Deng, Xin-Zhao; Ge, Hui-Ming; Jiao, Rui-Hua","title":"New antibacterial phenone derivatives asperphenone A-C from mangrove-derived fungus Aspergillus sp. YHZ-1","journal":"Marine Drugs","year":2018,"volume":"16","issue":"2","pages":null},"origin_organism":{"id":7908,"type":"Fungus","genus":"Aspergillus","species":"sp. YHZ-1","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":"10.3390/md16020045","structure_smiles":"CC1=C(C(=O)C(=C(C1=O)O)OC)CC2=C(C=CC(=C2O)C(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0017575"}],"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(O)C(=O)C(C)=C(CC2=C(O)C=CC(C(C)=O)=C2O)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=HNWSKAQTVNQOHM-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","1-hydroxy-4-unsubstituted benzenoids","Acetophenones","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoquinones","Benzoyl derivatives","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","Phenols","Phenylketones","Prenol lipids","Prenylquinones","Quinone and hydroquinone lipids","Quinones","Resorcinols","Ubiquinones","Vinylogous acids","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":["Ubiquinone skeleton","Alkyl-phenylketone","Phenylketone","Acetophenone","Aryl alkyl ketone","Aryl ketone","Resorcinol","Quinone","P-benzoquinone","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Monocyclic benzene moiety","Vinylogous ester","Vinylogous acid","Cyclic ketone","Ketone","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic 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/C0004298","name":"Alkyl-phenylketones","chemont_id":"CHEMONTID:0004298","description":"Aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000119","name":"Acetophenones","chemont_id":"CHEMONTID:0000119","description":"Organic compounds containing the acetophenone structure."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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/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/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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/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/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/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":[],"predicted_chebi_terms":["aromatic ketone (CHEBI:76224)","acetophenones (CHEBI:22187)","resorcinols (CHEBI:33572)","p-quinone (CHEBI:25830)","benzoquinones (CHEBI:22729)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","ubiquinones (CHEBI:16389)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","benzenediols (CHEBI:33570)","cyclic ketone (CHEBI:3992)","quinone (CHEBI:36141)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","prenylquinone (CHEBI:26255)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Ubiquinones (PR0201)","Prenol Lipids (PR)","Quinones and hydroquinones (PR02)"]},"npclassifier":{"isglycoside":false,"class_results":["Naphthoquinones"],"pathway_results":["Polyketides"],"superclass_results":["Naphthalenes"]}}