{"id":25688,"npaid":"NPA025688","original_name":"Megapolibactin F","mol_formula":"C40H71N11O20","mol_weight":"1026.0650","exact_mass":"1025.4877","inchikey":"NQISQRLTUDYJNV-SRCHHBQNSA-N","smiles":"CCCCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CCCN(O)N=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)N=O)C(=O)O)[C@@H](C)O)[C@@H](O)C(=O)O","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H71N11O20/c1-3-4-5-6-7-8-9-10-11-14-24(55)19-29(56)41-20-30(57)46-32(33(58)40(66)67)38(63)45-28(22-53)36(61)47-31(23(2)54)37(62)42-25(15-12-17-50(70)48-68)34(59)44-27(21-52)35(60)43-26(39(64)65)16-13-18-51(71)49-69/h23-28,31-33,52-55,58,70-71H,3-22H2,1-2H3,(H,41,56)(H,42,62)(H,43,60)(H,44,59)(H,45,63)(H,46,57)(H,47,61)(H,64,65)(H,66,67)/t23-,24-,25-,26-,27+,28+,31-,32-,33-/m1/s1","m_plus_h":"1026.4950","m_plus_na":"1048.4769","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":"CCCCCCCCCCC[C@@H](O)CC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CCCN(O)N=O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)N=O)C(=O)O)[C@@H](C)O)[C@@H](O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002564"},{"external_db_name":"npmrd","external_db_code":"NP0020035"}],"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":"CCCCCCCCCCC[C@@H](O)CC(O)=NCC(O)=N[C@H]([C@@H](O)C(O)=O)C(O)=N[C@@H](CO)C(O)=N[C@H]([C@@H](C)O)C(O)=N[C@H](CCCN(O)N=O)C(O)=N[C@@H](CO)C(O)=N[C@H](CCCN(O)N=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=NQISQRLTUDYJNV-SRCHHBQNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["Alcohols and polyols","Alpha amino acids and derivatives","Alpha hydroxy acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Hybrid peptides","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-organohydroxylamines","Organic 1,3-dipolar compounds","Organic N-nitroso compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic nitroso compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptidomimetics","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.","substituents":["Hybrid peptide","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid or derivatives","Fatty acid","Hydroxy acid","Dicarboxylic acid or derivatives","Alpha-hydroxy acid","Organic n-nitroso compound","Secondary alcohol","Organic nitroso compound","N-organohydroxylamine","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000262","name":"Fatty acids and conjugates","chemont_id":"CHEMONTID:0000262","description":"Aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms)."},{"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/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"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":["N-acyl-amino acid (CHEBI:51569)","monocarboxylic acid (CHEBI:25384)","dicarboxylic acid (CHEBI:35692)","hydroxy monocarboxylic acid (CHEBI:35868)","secondary alcohol (CHEBI:35681)","nitroso compound (CHEBI:35800)","organic molecular entity (CHEBI:50860)","dipolar compound (CHEBI:51151)","hydroxylamines (CHEBI:24709)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","organonitrogen compound (CHEBI:35352)","lipid (CHEBI:18059)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}