{"id":23107,"npaid":"NPA023107","original_name":"N-1S-(4-methylaminophenylmethyl)-2-oxo-propyl acetamide","mol_formula":"C13H18N2O2","mol_weight":"234.2990","exact_mass":"234.1368","inchikey":"RCQHFZLSWKECHK-ZDUSSCGKSA-N","smiles":"CC(=O)[C@H](CC1=CC=C(C=C1)NC)NC(=O)C","cluster_id":7069,"node_id":4868,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H18N2O2/c1-9(16)13(15-10(2)17)8-11-4-6-12(14-3)7-5-11/h4-7,13-14H,8H2,1-3H3,(H,15,17)/t13-/m0/s1","m_plus_h":"235.1441","m_plus_na":"257.1260","origin_reference":{"doi":"10.3390/md14100181","pmid":27727167,"authors":"Zhang, Xiufang; Ye, Xuewei; Chai, Weiyun; Lian, Xiao-Yuan; Zhang, Zhizhen","title":"New metabolites and bioactive actinomycins from marine-derived Streptomyces sp. ZZ338","journal":"Marine Drugs","year":2016,"volume":"14","issue":"10","pages":null},"origin_organism":{"id":7775,"type":"Bacterium","genus":"Streptomyces","species":"sp. ZZ338","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md14100181","structure_smiles":"CC(=O)[C@H](CC1=CC=C(C=C1)NC)NC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015801"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"CNC1=CC=C(C[C@H](N=C(C)O)C(C)=O)C=C1","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=RCQHFZLSWKECHK-ZDUSSCGKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000186","name":"Phenethylamines","chemont_id":"CHEMONTID:0000186","description":"Compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine."},"ancestors":["Amines","Amphetamines and derivatives","Aniline and substituted anilines","Aralkylamines","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Ketones","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenethylamines","Phenylalkylamines","Propargyl-type 1,3-dipolar organic compounds","Secondary alkylarylamines","Secondary amines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as amphetamines and derivatives. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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":["phenylalkylamine (CHEBI:60977)","anilines (CHEBI:22562)","secondary amine (CHEBI:32863)","ketone (CHEBI:17087)","dipolar compound (CHEBI:51151)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","amphetamines (CHEBI:35338)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","aralkylamine (CHEBI:18000)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}