{"id":25689,"npaid":"NPA025689","original_name":"Plantaribactin","mol_formula":"C44H76N14O19","mol_weight":"1105.1710","exact_mass":"1104.5411","inchikey":"LZKYOIUQAOXDOE-KXPMJRMKSA-N","smiles":"CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCCN(O)N=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCN(O)N=O)NC1=O)[C@@H](O)C(=O)O","cluster_id":7770,"node_id":5296,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H76N14O19/c1-2-3-4-5-6-7-8-9-10-17-33(62)54-35(36(64)44(72)73)43(71)53-31(25-60)42(70)52-30(24-59)41(69)50-27-14-11-20-46-37(65)26(15-12-21-57(76)55-74)48-34(63)23-47-38(66)29(18-19-32(45)61)51-40(68)28(49-39(27)67)16-13-22-58(77)56-75/h26-31,35-36,59-60,64,76-77H,2-25H2,1H3,(H2,45,61)(H,46,65)(H,47,66)(H,48,63)(H,49,67)(H,50,69)(H,51,68)(H,52,70)(H,53,71)(H,54,62)(H,72,73)/t26-,27+,28-,29+,30-,31+,35+,36-/m1/s1","m_plus_h":"1105.5484","m_plus_na":"1127.5303","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":1779,"type":"Bacterium","genus":"Burkholderia","species":"plantarii","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/anie.201906326","structure_smiles":"CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@@H](CCCN(O)N=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCN(O)N=O)NC1=O)[C@@H](O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002565"},{"external_db_name":"npmrd","external_db_code":"NP0020036"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CCCCCCCCCCCC(O)=N[C@@H]([C@@H](O)C(O)=O)C(O)=N[C@@H](CO)C(O)=N[C@H](CO)C(O)=N[C@H]1CCCN=C(O)[C@@H](CCCN(O)N=O)N=C(O)CN=C(O)[C@H](CCC(O)=N)N=C(O)[C@@H](CCCN(O)N=O)N=C1O","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=LZKYOIUQAOXDOE-KXPMJRMKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alcohols and polyols","Alpha hydroxy acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxy fatty acids","Lipids and lipid-like molecules","Monocarboxylic 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","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Polyols","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 cyclic peptides. 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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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","hydroxy monocarboxylic acid (CHEBI:35868)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","nitroso compound (CHEBI:35800)","organic molecular entity (CHEBI:50860)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","hydroxylamines (CHEBI:24709)","carbonyl compound (CHEBI:36586)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","monocarboxylic acid (CHEBI:25384)","hydroxy carboxylic acid (CHEBI:24669)","organonitrogen compound (CHEBI:35352)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organic heterocyclic compound (CHEBI:24532)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}