{"id":20364,"npaid":"NPA020364","original_name":"Serobactin B","mol_formula":"C35H59N7O17","mol_weight":"849.8890","exact_mass":"849.3967","inchikey":"LQPRYCPJOYXBHP-ZPDUTISPSA-N","smiles":"CCCCCCCCCCCC(=O)NC(C(C(=O)O)O)C(=O)N[C@@H](CO)C(=O)NC(C(C(=O)O)O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(C1=O)O","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H59N7O17/c1-3-4-5-6-7-8-9-10-11-14-22(46)39-24(26(47)34(55)56)31(52)38-21(17-44)29(50)41-25(27(48)35(57)58)32(53)40-23(18(2)45)30(51)37-20(16-43)28(49)36-19-13-12-15-42(59)33(19)54/h18-21,23-27,43-45,47-48,59H,3-17H2,1-2H3,(H,36,49)(H,37,51)(H,38,52)(H,39,46)(H,40,53)(H,41,50)(H,55,56)(H,57,58)/t18-,19-,20-,21-,23+,24?,25?,26?,27?/m0/s1","m_plus_h":"850.4040","m_plus_na":"872.3859","origin_reference":{"doi":"10.1111/1462-2920.12075","pmid":23320867,"authors":"Rosconi F; Davyt D; Martínez V; Martínez M; Abin-Carriquiry JA; Zane H; Butler A; de Souza EM; Fabiano E","title":"Identification and structural characterization of serobactins, a suite of lipopeptide siderophores produced by the grass endophyte Herbaspirillum seropedicae.","journal":"Environmental Microbiology","year":2013,"volume":"15","issue":"3","pages":"916-927"},"origin_organism":{"id":5769,"type":"Bacterium","genus":"Herbaspirillum","species":"seropedicae‚ÄÖZ67","taxon":{"id":62,"name":"Herbaspirillum","rank":"genus","taxon_db":"lpsn","external_id":"517054","ncbi_id":963,"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":60,"name":"Oxalobacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":75682}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1111/1462-2920.12075","structure_smiles":"CCCCCCCCCCCC(=O)NC(C(C(=O)O)O)C(=O)N[C@@H](CO)C(=O)NC(C(C(=O)O)O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(C1=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000424"},{"external_db_name":"npmrd","external_db_code":"NP0011419"}],"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":"[H][C@@](C)(O)[C@@]([H])(N=C(O)C([H])(N=C(O)[C@]([H])(CO)N=C(O)C([H])(N=C(O)CCCCCCCCCCC)C([H])(O)C(O)=O)C([H])(O)C(O)=O)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]1([H])CCCN(O)C1=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=LQPRYCPJOYXBHP-ZPDUTISPSA-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","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hybrid peptides","Hydrocarbon derivatives","Hydroxamic acids","Hydroxy acids and derivatives","Hydroxy fatty acids","Lactams","Lipids and lipid-like molecules","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic 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Its general structure is R-CO-NH-OH, with an R as an organic residue."},{"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/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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","piperidones (CHEBI:48589)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","delta-lactam (CHEBI:77727)","dicarboxylic acid (CHEBI:35692)","hydroxy monocarboxylic acid (CHEBI:35868)","secondary alcohol (CHEBI:35681)","hydroxamic acid (CHEBI:24650)","dipolar compound (CHEBI:51151)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","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)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","lactam (CHEBI:24995)","hydroxy carboxylic acid (CHEBI:24669)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","carboxamide (CHEBI:37622)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}