{"id":18052,"npaid":"NPA018052","original_name":"Fornicin C","mol_formula":"C21H28O5","mol_weight":"360.4500","exact_mass":"360.1937","inchikey":"PNXHXPQJFNVWQM-OVCLIPMQSA-N","smiles":"CC(=CCC/C(=C/CCC(CC(=O)C1=C(C=CC(=C1)O)O)C(=O)O)/C)C","cluster_id":308,"node_id":280,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C21H28O5/c1-14(2)6-4-7-15(3)8-5-9-16(21(25)26)12-20(24)18-13-17(22)10-11-19(18)23/h6,8,10-11,13,16,22-23H,4-5,7,9,12H2,1-3H3,(H,25,26)/b15-8+","m_plus_h":"361.2010","m_plus_na":"383.1829","origin_reference":{"doi":"10.1021/np060218k","pmid":16989537,"authors":"Niu, Xue-Mei; Li, Sheng-Hong; Sun, Han-Dong; Che, Chun-Tao","title":"Prenylated phenolics from Ganoderma fornicatum","journal":"Journal of Natural Products","year":2006,"volume":"69","issue":"9","pages":"1364-1365"},"origin_organism":{"id":786,"type":"Fungus","genus":"Ganoderma","species":"fornicatum","taxon":{"id":1515,"name":"Ganoderma","rank":"genus","taxon_db":"mycobank","external_id":"17639","ncbi_id":5314,"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":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1512,"name":"Ganodermataceae","rank":"family","taxon_db":"mycobank","external_id":"80782","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np060218k","structure_smiles":"CC(=CCC/C(=C/CCC(CC(=O)C1=C(C=CC(=C1)O)O)C(=O)O)/C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006584"}],"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":"CC(C)=CCC\\C(C)=C\\CCC(CC(=O)C1=C(O)C=CC(O)=C1)C(O)=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=PNXHXPQJFNVWQM-OVCLIPMQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alkyl-phenylketones","Aryl alkyl ketones","Aryl ketones","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoyl derivatives","Branched fatty acids","Butyrophenones","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Gamma-keto acids and derivatives","Hydrocarbon derivatives","Hydroquinones","Hydroxy fatty acids","Keto acids and derivatives","Ketones","Lipids and lipid-like molecules","Medium-chain keto acids and derivatives","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylketones","Prenol lipids","Prenylated hydroquinones","Quinone and hydroquinone lipids","Sesquiterpenoids","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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Sesquiterpenoid","Farsesane sesquiterpenoid","Prenylbenzoquinol","Alkyl-phenylketone","Butyrophenone","Medium-chain keto acid","Phenylketone","Benzoyl","Gamma-keto acid","Hydroquinone","Aryl ketone","Aryl alkyl ketone","1-hydroxy-2-unsubstituted benzenoid","Phenol","Branched fatty acid","Hydroxy fatty acid","Methyl-branched fatty acid","Unsaturated fatty acid","Fatty acyl","Benzenoid","Keto acid","Monocyclic benzene moiety","Vinylogous acid","Ketone","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Hydrocarbon derivative","Carbonyl group","Organic oxygen compound","Organooxygen compound","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"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/C0002801","name":"Prenylated hydroquinones","chemont_id":"CHEMONTID:0002801","description":"Quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000350","name":"Butyrophenones","chemont_id":"CHEMONTID:0000350","description":"Compounds containing 1-phenylbutan-1-one 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/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/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/C0001115","name":"Gamma-keto acids and derivatives","chemont_id":"CHEMONTID:0001115","description":"Organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom."},{"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/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/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/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/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/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/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/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":["aromatic ketone (CHEBI:76224)","acetophenones (CHEBI:22187)","hydroquinones (CHEBI:24646)","butanone (CHEBI:22951)","oxo carboxylic acid (CHEBI:25754)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","hydroxy fatty acid (CHEBI:24654)","methyl-branched fatty acid (CHEBI:62499)","unsaturated fatty acid (CHEBI:27208)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic acid (CHEBI:33575)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic acid (CHEBI:64709)","benzenediols (CHEBI:33570)","branched-chain fatty acid (CHEBI:35819)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Quinones and hydroquinones (PR02)","Hydroxy fatty acids (FA0105)","Branched fatty acids (FA0102)","Unsaturated fatty acids (FA0103)","C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Merosesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}