{"id":33108,"npaid":"NPA033108","original_name":"Megapolibactin Bcyc","mol_formula":"C38H65N11O18","mol_weight":"963.9970","exact_mass":"963.4509","inchikey":"JIHJWZNIMIENRY-UDJPLWHASA-N","smiles":"CCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@H]1COC(=O)[C@@H](CCCN(O)N=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCN(O)N=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O)[C@@H](O)C(=O)O","cluster_id":9547,"node_id":4795,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C38H65N11O18/c1-4-5-6-7-8-9-10-13-23(51)18-27(52)39-19-28(53)44-30(31(54)37(60)61)36(59)43-26-20-67-38(62)25(15-12-17-49(66)47-64)42-32(55)21(2)40-33(56)24(14-11-16-48(65)46-63)41-35(58)29(22(3)50)45-34(26)57/h21-26,29-31,50-51,54,65-66H,4-20H2,1-3H3,(H,39,52)(H,40,56)(H,41,58)(H,42,55)(H,43,59)(H,44,53)(H,45,57)(H,60,61)/t21-,22+,23+,24+,25+,26-,29+,30+,31+/m0/s1","m_plus_h":"964.4582","m_plus_na":"986.4401","origin_reference":{"doi":"10.1002/anie.201906326","pmid":31276269,"authors":"Hermenau, Ron; Mehl, Jule L; Ishida, Keishi; Dose, Benjamin; Pidot, Sacha J; Stinear, Timothy P; Hertweck, Christian","title":"Genomics-Driven Discovery of NO-Donating Diazeniumdiolate Siderophores in Diverse Plant-Associated Bacteria.","journal":"Angewandte Chemie International Edition","year":2019,"volume":"58","issue":"37","pages":"13024-13029"},"origin_organism":{"id":9387,"type":"Bacterium","genus":"Paraburkholderia","species":"megapolitana","taxon":{"id":1773,"name":"Paraburkholderia","rank":"genus","taxon_db":"lpsn","external_id":"518752","ncbi_id":1822464,"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":50,"name":"Betaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28216},{"id":51,"name":"Burkholderiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":80840},{"id":55,"name":"Burkholderiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119060}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201906326","structure_smiles":"CCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@H]1COC(=O)[C@@H](CCCN(O)N=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCN(O)N=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O)[C@@H](O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002564"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@H]([C@@H](O)C(O)=O)C(=O)N[C@H]1COC(=O)[C@@H](CCCN(O)N=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCN(O)N=O)NC(=O)[C@H](NC1=O)[C@@H](C)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=JIHJWZNIMIENRY-UDJPLWHASA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["Alanine and derivatives","Alcohols and polyols","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Alpha hydroxy acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Aspartic acid and derivatives","Azacyclic compounds","Carbohydrates and carbohydrate conjugates","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Fatty acids and conjugates","Fatty amides","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolide lactams","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-organohydroxylamines","Organic N-nitroso compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic nitroso compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenylpropanoids and polyketides","Secondary 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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.","substituents":["Cyclic depsipeptide","Aspartic acid or derivatives","Macrolide lactam","N-acyl-alpha amino acid or derivatives","Macrolactam","Alpha-amino acid ester","Alpha-amino acid amide","Alanine or derivatives","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Hydroxy fatty acid","Heterocyclic fatty acid","Fatty acid ester","Fatty acyl","N-acyl-amine","Monosaccharide","Hydroxy acid","Fatty amide","Dicarboxylic acid or derivatives","Alpha-hydroxy acid","Organic n-nitroso compound","Secondary alcohol","Lactone","Lactam","Carboxylic acid ester","Carboxamide group","Organic nitroso compound","Oxacycle","Azacycle","N-organohydroxylamine","Organoheterocyclic compound","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Alcohol","Aliphatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001994","name":"Cyclic depsipeptides","chemont_id":"CHEMONTID:0001994","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001900","name":"Macrolide lactams","chemont_id":"CHEMONTID:0001900","description":"Cyclic polyketides containing  both a cyclic amide and a cyclic ester group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004317","name":"Aspartic acid and derivatives","chemont_id":"CHEMONTID:0004317","description":"Compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"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/C0004777","name":"Organic N-nitroso compounds","chemont_id":"CHEMONTID:0004777","description":"Organic compounds containing a n-nitroso group -NN=O."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000158","name":"N-organohydroxylamines","chemont_id":"CHEMONTID:0000158","description":"Organic compounds comprising the hydroxylamine functional group, with the general structure R1ON(R2)R3 (R1,R3=H, organyl; R2 = organyl)."},{"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/C0000475","name":"Carboxylic acid amides","chemont_id":"CHEMONTID:0000475","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon atom is linked to a nitrogen atom (substituted or not). The general formula of the carboxylic acid amide is R1C(=O)N(R2)R3 (R1,R2,R3=H, alkyl, aryl)."},{"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/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/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."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}