{"id":24966,"npaid":"NPA024966","original_name":"Gramibactin B","mol_formula":"C32H56N10O17","mol_weight":"852.8530","exact_mass":"852.3825","inchikey":"DGRANLNYVKAJEA-DDAPDXDOSA-N","smiles":"CCCCCCCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC[N+](=NO)[O-])C(=O)NCC(=O)N[C@H](CCC[N+](=NO)[O-])C(=O)O","cluster_id":7603,"node_id":5200,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H56N10O17/c1-4-5-6-7-8-13-21(45)36-25(26(47)32(54)55)30(51)38-24(18(3)44)29(50)37-23(17(2)43)28(49)35-19(11-9-14-41(58)39-56)27(48)33-16-22(46)34-20(31(52)53)12-10-15-42(59)40-57/h17-20,23-26,43-44,47,56-57H,4-16H2,1-3H3,(H,33,48)(H,34,46)(H,35,49)(H,36,45)(H,37,50)(H,38,51)(H,52,53)(H,54,55)/t17-,18-,19-,20-,23-,24+,25-,26-/m1/s1","m_plus_h":"853.3898","m_plus_na":"875.3717","origin_reference":{"doi":"10.1038/s41429-019-0246-0","pmid":31605027,"authors":"Jiao, Junjing; Du, Jiayi; Frediansyah, Andri; Jahanshah, Ghazaleh; Gross, Harald","title":"Structure elucidation and biosynthetic locus of trinickiabactin from the plant pathogenic bacterium Trinickia caryophylli","journal":"Journal of Antibiotics","year":2020,"volume":"73","issue":"1","pages":"28-34"},"origin_organism":{"id":8927,"type":"Bacterium","genus":"Trinickia","species":"caryophylli","taxon":{"id":59,"name":"Trinickia","rank":"genus","taxon_db":"lpsn","external_id":"520446","ncbi_id":2571160,"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":"10.1038/s41429-019-0246-0","structure_smiles":"CCCCCCCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC[N+](=NO)[O-])C(=O)NCC(=O)N[C@H](CCC[N+](=NO)[O-])C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002329"},{"external_db_name":"mibig","external_db_code":"BGC0002563"},{"external_db_name":"npmrd","external_db_code":"NP0020691"}],"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":"[H][C@](C)(O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]([H])(N=C(O)CCCCCCC)[C@@]([H])(O)C(O)=O)[C@@]([H])(C)O)C(O)=N[C@]([H])(CCCN(=O)=NO)C(O)=NCC(O)=N[C@]([H])(CCCN(=O)=NO)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=DGRANLNYVKAJEA-DDAPDXDOSA-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 amino acids and derivatives","Alpha hydroxy acids and derivatives","Amines","Amino acids","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","Hydrocarbon derivatives","Hydroxy acids and derivatives","Lipids and lipid-like molecules","N-acyl-alpha amino acids","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","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Tertiary amines","Trialkylamines"],"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 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. 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