{"id":15179,"npaid":"NPA015179","original_name":"Pantocin A","mol_formula":"C14H17N3O5","mol_weight":"307.3060","exact_mass":"307.1168","inchikey":"SOPAHPGXYDUTGN-QMFGVRBNSA-N","smiles":"C1C=C2C=CC(C2C(=O)[C@H]1N)C(=O)N[C@@H](CC(=O)N)C(=O)O","cluster_id":5324,"node_id":3793,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H17N3O5/c15-8-4-2-6-1-3-7(11(6)12(8)19)13(20)17-9(14(21)22)5-10(16)18/h1-3,7-9,11H,4-5,15H2,(H2,16,18)(H,17,20)(H,21,22)/t7?,8-,9-,11?/m0/s1","m_plus_h":"308.1241","m_plus_na":"330.1060","origin_reference":{"doi":"10.1002/anie.200351053","pmid":12833353,"authors":"Jin, Mi; Liu, Liang; Wright, Sandra A I; Beer, Steven V; Clardy, Jon","title":"Structural and functional analysis of pantocin A: an antibiotic from Pantoea agglomerans discovered by heterologous expression of cloned genes","journal":"Angewandte Chemie International Edition","year":2003,"volume":"42","issue":"25","pages":"2898-2901"},"origin_organism":{"id":4921,"type":"Bacterium","genus":"Pantoea","species":"agglomerans Eh318","taxon":{"id":101,"name":"Pantoea","rank":"genus","taxon_db":"lpsn","external_id":"516251","ncbi_id":53335,"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":87,"name":"Enterobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":91347},{"id":99,"name":"Erwiniaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1903409}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.200351053","structure_smiles":"C1C=C2C=CC(C2C(=O)[C@H]1N)C(=O)N[C@@H](CC(=O)N)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002317"},{"external_db_name":"npmrd","external_db_code":"NP0004668"}],"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":"N[C@H]1CC=C2C=CC(C2C1=O)C(=O)N[C@@H](CC(N)=O)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=SOPAHPGXYDUTGN-QMFGVRBNSA-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":["Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Asparagine and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Delta amino acids and derivatives","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary amines","Primary carboxylic acid amides","Secondary carboxylic acid amides"],"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 asparagine and derivatives. These are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.","substituents":["Asparagine or derivatives","Delta amino acid or derivatives","N-acyl-l-alpha-amino acid","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Cyclohexenone","Fatty amide","Fatty acyl","Carboxamide group","Amino acid","Ketone","Secondary carboxylic acid amide","Primary carboxylic acid amide","Carboxylic acid","Monocarboxylic acid or derivatives","Amine","Organonitrogen compound","Organooxygen compound","Primary amine","Primary aliphatic amine","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004312","name":"Asparagine and derivatives","chemont_id":"CHEMONTID:0004312","description":"Compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},"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/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001879","name":"Delta amino acids and derivatives","chemont_id":"CHEMONTID:0001879","description":"Compounds containing a carboxylic acid group and an amino group at the C5 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"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/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"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/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/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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-L-alpha-amino acid (CHEBI:48927)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","cyclohexenones (CHEBI:48953)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","asparagine derivative (CHEBI:22654)","chemical entity (CHEBI:24431)","peptide (CHEBI:16670)","N-acyl-amino acid (CHEBI:51569)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}