{"id":10095,"npaid":"NPA010095","original_name":"1-[2-(furan-2-yl)-2-oxoethyl]piperidin-2-one","mol_formula":"C11H13NO3","mol_weight":"207.2290","exact_mass":"207.0895","inchikey":"IWYJHWSXBCBFEF-UHFFFAOYSA-N","smiles":"C1CCN(C(=O)C1)CC(=O)C2=CC=CO2","cluster_id":4095,"node_id":3043,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H13NO3/c13-9(10-4-3-7-15-10)8-12-6-2-1-5-11(12)14/h3-4,7H,1-2,5-6,8H2","m_plus_h":"208.0968","m_plus_na":"230.0787","origin_reference":{"doi":"10.1002/hlca.201200186","pmid":null,"authors":"Wang, Yun-Chao; Zhang, Yu-Wei; Zheng, Li-Hua; Bao, Yong-Li; Wu, Yin; Yu, Chun-Lei; Huang, Yan-Xin; Sun, Lu-Guo; Jia, Xiu-Juan; Li, Yu-Xin","title":"Four new alkaloids from the fermentation broth of Armillaria mellea","journal":"Helvetica Chimica Acta","year":2013,"volume":"96","issue":"2","pages":"330-337"},"origin_organism":{"id":977,"type":"Fungus","genus":"Armillaria","species":"mellea","taxon":{"id":1401,"name":"Armillaria","rank":"genus","taxon_db":"mycobank","external_id":"17098","ncbi_id":47424,"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":1400,"name":"Physalacriaceae","rank":"family","taxon_db":"mycobank","external_id":"81165","ncbi_id":862241}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/hlca.201200186","structure_smiles":"C1CCN(C(=O)C1)CC(=O)C2=CC=CO2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0202093"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"O=C(CN1CCCCC1=O)C1=CC=CO1","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=IWYJHWSXBCBFEF-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},"ancestors":["Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Piperidines","Piperidinones","Tertiary amines","Tertiary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.","substituents":["Aryl alkyl ketone","Delta-lactam","Piperidinone","Piperidine","Heteroaromatic compound","Furan","Tertiary carboxylic acid amide","Carboxamide group","Lactam","Tertiary amine","Amino acid or derivatives","Oxacycle","Carboxylic acid derivative","Azacycle","Organoheterocyclic compound","Amine","Hydrocarbon derivative","Organic oxide","Organonitrogen compound","Organic nitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002452","name":"Tertiary amines","chemont_id":"CHEMONTID:0002452","description":"Amines having the nitrogen atom linked to exactly three hydrocarbyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","tertiary amine (CHEBI:32876)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aromatic ketone (CHEBI:76224)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","carbonyl compound (CHEBI:36586)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":[]}}