{"id":6817,"npaid":"NPA006817","original_name":"(-)-14-o-malonylindolactam V","mol_formula":"C20H25N3O5","mol_weight":"387.4360","exact_mass":"387.1794","inchikey":"KLZHBPAGRKXZRU-DJJJIMSYSA-N","smiles":"CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C2C(=CC=C3)N1C)COC(=O)CC(=O)O","cluster_id":1027,"node_id":885,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H25N3O5/c1-11(2)19-20(27)22-13(10-28-17(26)8-16(24)25)7-12-9-21-14-5-4-6-15(18(12)14)23(19)3/h4-6,9,11,13,19,21H,7-8,10H2,1-3H3,(H,22,27)(H,24,25)/t13-,19-/m0/s1","m_plus_h":"388.1867","m_plus_na":"410.1686","origin_reference":{"doi":"10.1271/bbb.63.1669","pmid":27389654,"authors":"Irie, K; Tomimatsu, S; Nakagawa, Y; Ohigashi, H; Hayashi, H","title":"Isolation of (-)-14-O-Malonylindolactam-V as a Possible Precursor of (-)-Indolactam-V and (-)-14-O-Acetylindolactam-V from Streptomyces blastmyceticum","journal":"Bioscience Biotechnology and Biochemistry","year":1999,"volume":"63","issue":"9","pages":"1669-1670"},"origin_organism":{"id":3246,"type":"Bacterium","genus":"Streptomyces","species":"blastmyceticum NA34-17","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":"10.1271/bbb.63.1669","structure_smiles":"CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C2C(=CC=C3)N1C)COC(=O)CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015540"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CC(C)[C@@H]1N(C)C2=CC=CC3=C2C(C[C@@H](COC(=O)CC(O)=O)NC1=O)=CN3","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=KLZHBPAGRKXZRU-DJJJIMSYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1,3-dicarbonyl compounds","3-alkylindoles","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylarylamines","Dicarboxylic acids and derivatives","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrroles","Secondary carboxylic acid amides","Tertiary alkylarylamines","Tertiary amines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as alpha amino acid amides. 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atoms."},{"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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"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/C0001238","name":"Carboxylic acid 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","dicarboxylic acid (CHEBI:35692)","benzenoid aromatic compound (CHEBI:33836)","carbonyl compound (CHEBI:36586)","pyrroles (CHEBI:26455)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","carboxylic ester (CHEBI:33308)","amino acid (CHEBI:33709)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","amino acid amide (CHEBI:22475)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Ergot alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}