{"id":17445,"npaid":"NPA017445","original_name":"L-2-Amino-4-methoxy-trans-3-butenoic acid","mol_formula":"C5H9NO3","mol_weight":"131.1310","exact_mass":"131.0582","inchikey":"HLOPMQJRUIOMJO-ZPYNKGFJSA-N","smiles":"CO/C=C/[C@@H](C(=O)O)N","cluster_id":5858,"node_id":4119,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-/m0/s1","m_plus_h":"132.0655","m_plus_na":"154.0474","origin_reference":{"doi":"10.7164/antibiotics.25.122","pmid":4624612,"authors":"Scannel, J P; Pruess, D L; Demny, T C; Sello, L H; Williams, T","title":"Antimetabolites produced by microorganisms. V. L-2-amino-4-methoxy-trans-3-butenoic acid","journal":"Journal of Antibiotics","year":1972,"volume":"25","issue":"2","pages":"122-127"},"origin_organism":{"id":5261,"type":"Bacterium","genus":"Pseudomonas","species":"aeruginosa ATCC-7700","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":"10.7164/antibiotics.25.122","structure_smiles":"CO/C=C/[C@@H](C(=O)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000287"},{"external_db_name":"npmrd","external_db_code":"NP0021420"}],"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":"CO\\C=C\\[C@H](N)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=HLOPMQJRUIOMJO-ZPYNKGFJSA-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","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Hydrocarbon derivatives","L-alpha-amino acids","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic 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","Unsaturated fatty acids"],"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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.","substituents":["L-alpha-amino acid","Unsaturated fatty acid","Fatty acid","Fatty acyl","Amino acid","Carboxylic acid","Monocarboxylic acid or derivatives","Amine","Hydrocarbon derivative","Organic oxide","Primary amine","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Primary aliphatic amine","Organic nitrogen compound","Carbonyl group","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004146","name":"L-alpha-amino acids","chemont_id":"CHEMONTID:0004146","description":"Alpha amino acids which have the L-configuration of the alpha-carbon atom."},"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."},{"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)."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000339","name":"Unsaturated fatty acids","chemont_id":"CHEMONTID:0000339","description":"Fatty acids with a chain that contains at least one CC double bond."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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/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."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["unsaturated fatty acid (CHEBI:27208)","amino acid (CHEBI:33709)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","L-alpha-amino acid (CHEBI:15705)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","alpha-amino acid (CHEBI:33704)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Unsaturated fatty acids (FA0103)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Aminoacids"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}