{"id":25612,"npaid":"NPA025612","original_name":"Legonoxamine A","mol_formula":"C31H52N6O8","mol_weight":"636.7910","exact_mass":"636.3847","inchikey":"YVYARPMNFXTRBD-UHFFFAOYSA-N","smiles":"NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CC1=CC=CC=C1","cluster_id":501,"node_id":450,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C31H52N6O8/c32-19-7-2-10-22-35(43)29(40)17-15-27(38)33-20-8-3-11-23-36(44)30(41)18-16-28(39)34-21-9-4-12-24-37(45)31(42)25-26-13-5-1-6-14-26/h1,5-6,13-14,43-45H,2-4,7-12,15-25,32H2,(H,33,38)(H,34,39)","m_plus_h":"637.3920","m_plus_na":"659.3739","origin_reference":{"doi":"10.1016/j.tetlet.2018.11.063","pmid":null,"authors":"Maglangit, Fleurdeliz; Tong, Ming Him; Jaspars, Marcel; Kyeremeh, Kwaku; Deng, Hai","title":"Legonoxamines A-B, two new hydroxamate siderophores from the soil bacterium, Streptomyces sp. MA37","journal":"Tetrahedron Letters","year":2019,"volume":"60","issue":"1","pages":"75-79"},"origin_organism":{"id":3435,"type":"Bacterium","genus":"Streptomyces","species":"sp. MA37","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":"10.1016/j.tetlet.2018.11.063","structure_smiles":"NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CC1=CC=CC=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002305"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005723626%legonoxamine A%3"},{"external_db_name":"npmrd","external_db_code":"NP0283477"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1","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=YVYARPMNFXTRBD-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002363","name":"Phenylacetamides","chemont_id":"CHEMONTID:0002363","description":"Amide derivatives of phenylacetic acids."},"ancestors":["Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Hydroxamic acids","Lipids and lipid-like molecules","Monoalkylamines","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenylacetamides","Primary amines","Primary carboxylic acid amides","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.","substituents":["Phenylacetamide","Fatty amide","N-acyl-amine","Fatty acyl","Amino acid or derivatives","Carboxamide group","Hydroxamic acid","Secondary carboxylic acid amide","Carboxylic acid derivative","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Primary aliphatic amine","Organic oxide","Organopnictogen compound","Amine","Organic oxygen compound","Carbonyl group","Organic nitrogen compound","Primary amine","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002363","name":"Phenylacetamides","chemont_id":"CHEMONTID:0002363","description":"Amide derivatives of phenylacetic acids."},"intermediate_nodes":[],"alternative_parents":[{"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/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/C0000376","name":"Hydroxamic acids","chemont_id":"CHEMONTID:0000376","description":"Compounds containing a hydroxamic acid functional group in which a hydroxylamine is inserted into a carboxylic acid. Its general structure is R-CO-NH-OH, with an R as an organic residue."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","hydroxamic acid (CHEBI:24650)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","acetamides (CHEBI:22160)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","amide (CHEBI:32988)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["N-acyl amines"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}