{"id":15739,"npaid":"NPA015739","original_name":"Tabtoxin","mol_formula":"C11H19N3O6","mol_weight":"289.2880","exact_mass":"289.1274","inchikey":"BFSBNVPBVGFFCF-UHFFFAOYSA-N","smiles":"CC(C(C(=O)O)NC(=O)C(CCC1(CNC1=O)O)N)O","cluster_id":5462,"node_id":3885,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)","m_plus_h":"290.1347","m_plus_na":"312.1166","origin_reference":{"doi":"10.1038/229174a0","pmid":4923261,"authors":"Stewart, Walter W","title":"Isolation and proof of structure of wildfire toxin","journal":"Nature","year":1971,"volume":"229","issue":"5281","pages":"174"},"origin_organism":{"id":5018,"type":"Bacterium","genus":"Pseudomonas","species":"tabaci","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":"10.1038/229174a0","structure_smiles":"CC(C(C(=O)O)NC(=O)C(CCC1(CNC1=O)O)N)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000846"},{"external_db_name":"npmrd","external_db_code":"NP0021501"}],"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(O)C(NC(=O)C(N)CCC1(O)CNC1=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=BFSBNVPBVGFFCF-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":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azetidines","Beta hydroxy acids and derivatives","Beta lactams","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dipeptides","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lactams","Lipids and lipid-like molecules","Monoalkylamines","Monobactams","Monocarboxylic acids and derivatives","N-acyl amines","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","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Primary amines","Secondary alcohols","Secondary carboxylic acid amides","Short-chain hydroxy acids and derivatives","Tertiary alcohols"],"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 dipeptides. 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compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000170","name":"Monobactams","chemont_id":"CHEMONTID:0000170","description":"Compounds comprising beta-lactam ring is alone and not fused to another ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino 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chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/C0000102","name":"Azetidines","chemont_id":"CHEMONTID:0000102","description":"Organic compounds containing a saturated four-member heterocycle where one nitrogen atom replaces a carbon atom."},{"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/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/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/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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monobactam (CHEBI:50695)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","hydroxy carboxylic acid (CHEBI:24669)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","3-hydroxy carboxylic acid (CHEBI:61355)","fatty amide (CHEBI:29348)","tertiary alcohol (CHEBI:26878)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","amino acid (CHEBI:33709)","azetidines (CHEBI:38777)","monocarboxylic acid (CHEBI:25384)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactam (CHEBI:24995)","beta-lactam (CHEBI:35627)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}