{"id":148,"npaid":"NPA000148","original_name":"Indole-3-acetyl-epsilon-L-lysine","mol_formula":"C16H21N3O3","mol_weight":"303.3620","exact_mass":"303.1583","inchikey":"FKIGOUKDKBOZID-UHFFFAOYSA-N","smiles":"C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCCC(C(=O)O)N","cluster_id":125,"node_id":119,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)","m_plus_h":"304.1656","m_plus_na":"326.1475","origin_reference":{"doi":"10.1021/bi00842a013","pmid":5644130,"authors":"Hutzinger, O; Kosuge, T","title":"Microbial synthesis and degradation of indole-3-acetic acid. 3. The isolation and characterization of indole-3-acetyl-epsilon-L-lysine","journal":"Biochemistry","year":1968,"volume":"7","issue":"2","pages":"601-605"},"origin_organism":{"id":139,"type":"Bacterium","genus":"Pseudomonas","species":"savastanoi","taxon":{"id":86,"name":"Pseudomonas","rank":"genus","taxon_db":"lpsn","external_id":"517405","ncbi_id":286,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":80,"name":"Pseudomonadales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":72274},{"id":84,"name":"Pseudomonadaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":135621}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/bi00842a013","structure_smiles":"C1=CC=C2C(=C1)C(=CN2)CC(=O)NCCCCC(C(=O)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021697"}],"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":"NC(CCCCNC(=O)CC1=CNC2=CC=CC=C12)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=FKIGOUKDKBOZID-UHFFFAOYSA-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":["3-alkylindoles","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amino fatty acids","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Heteroaromatic compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lipids and lipid-like molecules","Medium-chain fatty acids","Monoalkylamines","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary amines","Pyrroles","Secondary carboxylic acid amides","Substituted pyrroles"],"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 acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).","substituents":["Alpha-amino acid","3-alkylindole","Indole","Indole or derivatives","Medium-chain fatty acid","Amino fatty acid","Heterocyclic fatty acid","Substituted pyrrole","Benzenoid","Fatty acid","Fatty acyl","Pyrrole","Heteroaromatic compound","Carboxamide group","Amino acid","Secondary carboxylic acid amide","Monocarboxylic acid or derivatives","Carboxylic acid","Azacycle","Organoheterocyclic compound","Primary amine","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Hydrocarbon derivative","Organic oxygen compound","Organic oxide","Carbonyl group","Amine","Organic nitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002404","name":"Alpha amino acids","chemont_id":"CHEMONTID:0002404","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon)."},"intermediate_nodes":[{"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/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000489","name":"Amino fatty acids","chemont_id":"CHEMONTID:0000489","description":"Fatty acids containing an amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"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/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/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/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."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","medium-chain fatty acid (CHEBI:59554)","amino fatty acid (CHEBI:59650)","heterocyclic fatty acid (CHEBI:48847)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organic aromatic compound (CHEBI:33659)","amino acid (CHEBI:33709)","carboxamide (CHEBI:37622)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","alkylamine (CHEBI:13759)","alpha-amino acid (CHEBI:33704)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Amino fatty acids (FA0110)","Heterocyclic fatty acids (FA0115)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}