{"id":20240,"npaid":"NPA020240","original_name":"Malleobactin H","mol_formula":"C29H42N8O11","mol_weight":"678.7000","exact_mass":"678.2973","inchikey":"ZHXJYWKTMXEUFE-ZROJVYTPSA-N","smiles":"C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C(=O)O)O)NC(=O)[C@H](CCCN(C=O)O)NC=O","cluster_id":1582,"node_id":1298,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H42N8O11/c30-9-3-4-10-31-25(42)21(12-17-13-32-19-7-2-1-6-18(17)19)34-27(44)22(14-38)35-28(45)23(24(41)29(46)47)36-26(43)20(33-15-39)8-5-11-37(48)16-40/h1-2,6-7,13,15-16,20-24,32,38,41,48H,3-5,8-12,14,30H2,(H,31,42)(H,33,39)(H,34,44)(H,35,45)(H,36,43)(H,46,47)/t20-,21-,22-,23+,24+/m0/s1","m_plus_h":"679.3046","m_plus_na":"701.2865","origin_reference":{"doi":"10.1002/chem.201500757","pmid":25873483,"authors":"Franke, Jakob; Ishida, Keishi; Hertweck, Christian","title":"Plasticity of the malleobactin pathway and its impact on siderophore action in human pathogenic bacteria","journal":"Chemistry - A European Journal","year":2015,"volume":"21","issue":"22","pages":"8010-8014"},"origin_organism":{"id":5693,"type":"Bacterium","genus":"Burkholderia","species":"thailandensis E264","taxon":{"id":56,"name":"Burkholderia","rank":"genus","taxon_db":"lpsn","external_id":"515281","ncbi_id":32008,"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/chem.201500757","structure_smiles":"C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C(=O)O)O)NC(=O)[C@H](CCCN(C=O)O)NC=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014046"}],"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@](O)(C(O)=O)[C@@]([H])(N=C(O)[C@]([H])(CCCN(O)C=O)N=CO)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=NCCCCN","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=ZHXJYWKTMXEUFE-ZROJVYTPSA-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":["3-alkylindoles","Alcohols and polyols","Alpha hydroxy acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hybrid peptides","Hydrocarbon derivatives","Hydroxamic acids","Hydroxy acids and derivatives","Indoles","Indoles and derivatives","Monoalkylamines","Monocarboxylic acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptidomimetics","Primary alcohols","Primary amines","Primary carboxylic acid amides","Propargyl-type 1,3-dipolar organic compounds","Pyrroles","Secondary alcohols","Substituted pyrroles"],"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. 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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/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/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/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/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. 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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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["indoles (CHEBI:24828)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","hydroxy monocarboxylic acid (CHEBI:35868)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","hydroxamic acid (CHEBI:24650)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","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)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","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)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}