{"id":389,"npaid":"NPA000389","original_name":"Orirubenone A","mol_formula":"C16H18O6","mol_weight":"306.3140","exact_mass":"306.1103","inchikey":"RTSRTVWJAJLQRY-KWNZIKDBSA-N","smiles":"C/C(=C\\C(=O)C1=CC(=C(C=C1O)O)O)/CC/C=C(/C)\\C(=O)O","cluster_id":308,"node_id":280,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H18O6/c1-9(4-3-5-10(2)16(21)22)6-12(17)11-7-14(19)15(20)8-13(11)18/h5-8,18-20H,3-4H2,1-2H3,(H,21,22)/b9-6+,10-5-","m_plus_h":"307.1176","m_plus_na":"329.0995","origin_reference":{"doi":"10.1016/j.tet.2003.10.129","pmid":null,"authors":"Kawagishi, Hirokazu; Tonomura, Yumiko; Yoshida, Hiroyuki; Sakai, Shingo; Inoue, Shintaro","title":"Orirubenones A, B and C, novel hyaluronan-degradation inhibitors from the mushroom Tricholoma orirubens","journal":"Tetrahedron","year":2004,"volume":"60","issue":"33","pages":"7049-7052"},"origin_organism":{"id":345,"type":"Fungus","genus":"Tricholoma","species":"orirubens","taxon":{"id":1439,"name":"Tricholoma","rank":"genus","taxon_db":"mycobank","external_id":"18677","ncbi_id":40144,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1426,"name":"Tricholomataceae","rank":"family","taxon_db":"mycobank","external_id":"80877","ncbi_id":5351}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tet.2003.10.129","structure_smiles":"C/C(=C\\C(=O)C1=CC(=C(C=C1O)O)O)/CC/C=C(/C)\\C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0027234"}],"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":"C\\C(CC\\C=C(\\C)C(O)=O)=C/C(=O)C1=CC(O)=C(O)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=RTSRTVWJAJLQRY-KWNZIKDBSA-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","Acryloyl compounds","Alcohols and polyols","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Aromatic monoterpenoids","Aryl ketones","Benzene and substituted derivatives","Benzenetriols and derivatives","Benzenoids","Benzoyl derivatives","Branched fatty acids","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Enones","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","Hydroxy fatty acids","Hydroxyquinols and derivatives","Keto acids and derivatives","Ketones","Lipids and lipid-like molecules","Medium-chain keto acids and derivatives","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Monocyclic monoterpenoids","Monoterpenoids","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Polyols","Prenol lipids","Prenylated hydroquinones","Quinone and hydroquinone lipids","Unsaturated fatty acids","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","Aromatic monoterpenoid","Monocyclic monoterpenoid","Monoterpenoid","Hydroxyquinol derivative","Medium-chain keto acid","Benzoyl","Aryl ketone","Methyl-branched fatty acid","Phenol","1-hydroxy-2-unsubstituted benzenoid","Branched fatty acid","Hydroxy fatty acid","Benzenoid","Unsaturated fatty acid","Fatty acyl","Monocyclic benzene moiety","Vinylogous acid","Alpha,beta-unsaturated ketone","Acryloyl-group","Enone","Ketone","Polyol","Carboxylic acid","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Carbonyl group","Organic oxide","Hydrocarbon derivative","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/C0000051","name":"Aromatic monoterpenoids","chemont_id":"CHEMONTID:0000051","description":"Monoterpenoids containing at least one aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001563","name":"Monocyclic monoterpenoids","chemont_id":"CHEMONTID:0001563","description":"Monoterpenoids containing 1 ring in the isoprene chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000380","name":"Hydroxyquinols and derivatives","chemont_id":"CHEMONTID:0000380","description":"Compounds containing a 1,2,4-trihydroxybenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001415","name":"Medium-chain keto acids and derivatives","chemont_id":"CHEMONTID:0001415","description":"Keto acids with a 6 to 12  carbon atoms long side chain."},{"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/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"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/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000275","name":"Acryloyl compounds","chemont_id":"CHEMONTID:0000275","description":"Organic compounds containing the acryloyl functional group (which has the core fragment but-3-en-2-one)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001363","name":"Enones","chemont_id":"CHEMONTID:0001363","description":"Compounds containing the enone functional group, with the structure RC(=O)CR'."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monoterpenoid (CHEBI:25409)","benzenetriol (CHEBI:22707)","oxo carboxylic acid (CHEBI:25754)","carbonyl compound (CHEBI:36586)","aromatic ketone (CHEBI:76224)","methyl-branched fatty acid (CHEBI:62499)","phenols (CHEBI:33853)","hydroxy fatty acid (CHEBI:24654)","unsaturated fatty acid (CHEBI:27208)","olefinic compound (CHEBI:78840)","enone (CHEBI:51689)","enol (CHEBI:33823)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","hydroquinones (CHEBI:24646)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","branched-chain fatty acid (CHEBI:35819)","alpha,beta-unsaturated ketone (CHEBI:51721)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C10 isoprenoids (monoterpenes) (PR0102)","Branched fatty acids (FA0102)","Hydroxy fatty acids (FA0105)","Unsaturated fatty acids (FA0103)","Quinones and hydroquinones (PR02)","Prenol Lipids (PR)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Meromonoterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}