{"id":18456,"npaid":"NPA018456","original_name":"1-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-2-one","mol_formula":"C10H11NO3","mol_weight":"193.2020","exact_mass":"193.0739","inchikey":"UICNWMCGFJXCHN-UHFFFAOYSA-N","smiles":"C1CC(=O)N(C1)CC(=O)C2=CC=CO2","cluster_id":4095,"node_id":3043,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H11NO3/c12-8(9-3-2-6-14-9)7-11-5-1-4-10(11)13/h2-3,6H,1,4-5,7H2","m_plus_h":"194.0812","m_plus_na":"216.0631","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":"C1CC(=O)N(C1)CC(=O)C2=CC=CO2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0163066"}],"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(CN1CCCC1=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=UICNWMCGFJXCHN-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","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Ketones","Lactams","N-alkylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","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","Pyrrolidone","2-pyrrolidone","N-alkylpyrrolidine","Furan","Pyrrolidine","Heteroaromatic compound","Tertiary carboxylic acid amide","Amino acid or derivatives","Carboxamide group","Lactam","Tertiary amine","Carboxylic acid derivative","Oxacycle","Azacycle","Organoheterocyclic compound","Hydrocarbon derivative","Organic oxide","Organonitrogen compound","Organic nitrogen compound","Amine","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/C0003031","name":"Pyrrolidine-2-ones","chemont_id":"CHEMONTID:0003031","description":"Pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003449","name":"N-alkylpyrrolidines","chemont_id":"CHEMONTID:0003449","description":"Compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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":["pyrrolidin-2-ones (CHEBI:74223)","N-alkylpyrrolidine (CHEBI:46775)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","tertiary amine (CHEBI:32876)","lactam (CHEBI:24995)","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)","pyrrolidines (CHEBI:38260)","pyrrolidinone (CHEBI:38275)","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":["Pyrrolidine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}