{"id":13972,"npaid":"NPA013972","original_name":"Bisucaberin B","mol_formula":"C18H34N4O7","mol_weight":"418.4910","exact_mass":"418.2427","inchikey":"WYJBRAYCUYLRLL-UHFFFAOYSA-N","smiles":"C(CCN)CCNC(=O)CCC(=O)N(CCCCCN(C(=O)CCC(=O)O)O)O","cluster_id":501,"node_id":450,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H34N4O7/c19-11-3-1-4-12-20-15(23)7-8-16(24)21(28)13-5-2-6-14-22(29)17(25)9-10-18(26)27/h28-29H,1-14,19H2,(H,20,23)(H,26,27)","m_plus_h":"419.2500","m_plus_na":"441.2319","origin_reference":{"doi":"10.3390/molecules18043917","pmid":23549298,"authors":"Fujita, Masaki; Nakano, Koji; Sakai, Ryuichi","title":"Bisucaberin B, a Linear Hydroxamate Class Siderophore from the Marine Bacterium Tenacibaculum mesophilum","journal":"Molecules","year":2013,"volume":"18","issue":"4","pages":"3917-3926"},"origin_organism":{"id":4736,"type":"Bacterium","genus":"Tenacibaculum","species":"mesophilum","taxon":{"id":344,"name":"Tenacibaculum","rank":"genus","taxon_db":"lpsn","external_id":"516739","ncbi_id":104267,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":334,"name":"Bacteroidetes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":976},{"id":335,"name":"Flavobacteriia","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":117743},{"id":336,"name":"Flavobacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":200644},{"id":337,"name":"Flavobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":49546}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/molecules18043917","structure_smiles":"C(CCN)CCNC(=O)CCC(=O)N(CCCCCN(C(=O)CCC(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001531"},{"external_db_name":"npmrd","external_db_code":"NP0011652"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003909","name":"Fatty Acyls","chemont_id":"CHEMONTID:0003909","description":"Organic molecules synthesized by chain elongation of an acetyl-CoA primer with malonyl-CoA (or methylmalonyl-CoA) groups that might contain a cyclic functionality and/or are substituted with heteroatoms."},"smiles":"NCCCCCNC(=O)CCC(=O)N(O)CCCCCN(O)C(=O)CCC(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=WYJBRAYCUYLRLL-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Hydrocarbon derivatives","Hydroxamic acids","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","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","Straight chain fatty acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.","substituents":["N-acyl-amine","Fatty acid","Straight chain fatty acid","Amino acid or derivatives","Carboxamide group","Hydroxamic acid","Amino acid","Secondary carboxylic acid amide","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Organonitrogen compound","Organic oxide","Organic nitrogen compound","Primary aliphatic amine","Organopnictogen compound","Amine","Organic oxygen compound","Carbonyl group","Organooxygen compound","Primary amine","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000333","name":"Straight chain fatty acids","chemont_id":"CHEMONTID:0000333","description":"Fatty acids with a straight aliphatic chain."},{"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/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. 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":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["straight-chain fatty acid (CHEBI:59202)","carboxamide (CHEBI:37622)","hydroxamic acid (CHEBI:24650)","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)","fatty amide (CHEBI:29348)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","amide (CHEBI:32988)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Straight chain fatty acids (FA0101)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["N-acyl amines"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}