{"id":25052,"npaid":"NPA025052","original_name":"Pacifibactin","mol_formula":"C35H60N12O18","mol_weight":"936.9310","exact_mass":"936.4149","inchikey":"DRKCOUTVBQFDMD-XRTXDQJLSA-N","smiles":"CC(C(CC(=O)N[C@@H]([C@@H](C(=O)O)O)C(=O)N[C@H](CCCCN=C(N)N)C(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H]1CCCN(C1=O)O)O)N","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C35H60N12O18/c1-15(36)21(50)13-22(51)44-23(25(52)33(60)61)30(57)41-17(7-3-4-10-39-35(37)38)28(55)45-24(26(53)34(62)63)31(58)43-20(14-48)29(56)40-18(8-5-11-46(64)16(2)49)27(54)42-19-9-6-12-47(65)32(19)59/h15,17-21,23-26,48,50,52-53,64-65H,3-14,36H2,1-2H3,(H,40,56)(H,41,57)(H,42,54)(H,43,58)(H,44,51)(H,45,55)(H,60,61)(H,62,63)(H4,37,38,39)/t15?,17-,18+,19-,20+,21?,23+,24-,25+,26-/m1/s1","m_plus_h":"937.4222","m_plus_na":"959.4041","origin_reference":{"doi":"10.1021/acs.jnatprod.8b01073","pmid":30869895,"authors":"Hardy CD; Butler A","title":"Ambiguity of NRPS Structure Predictions: Four Bidentate Chelating Groups in the Siderophore Pacifibactin.","journal":"Journal of Natural Products","year":2019,"volume":"82","issue":"4","pages":"990-997"},"origin_organism":{"id":8980,"type":"Bacterium","genus":"Alcanivorax","species":"pacificus","taxon":{"id":114,"name":"Alcanivorax","rank":"genus","taxon_db":"lpsn","external_id":"515069","ncbi_id":59753,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":112,"name":"Oceanospirillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":135619},{"id":113,"name":"Alcanivoracaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":224372}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.8b01073","structure_smiles":"CC(C(CC(=O)N[C@@H]([C@@H](C(=O)O)O)C(=O)N[C@H](CCCCN=C(N)N)C(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H]1CCCN(C1=O)O)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002418"},{"external_db_name":"npmrd","external_db_code":"NP0019373"}],"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)(N)C([H])(O)CC(O)=N[C@]([H])(C(O)=N[C@]([H])(CCCCNC(N)=N)C(O)=N[C@@]([H])(C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCCN(O)C(C)=O)C(O)=N[C@]1([H])CCCN(O)C1=O)[C@@]([H])(O)C(O)=O)[C@]([H])(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=DRKCOUTVBQFDMD-XRTXDQJLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing 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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","Piperidines","Piperidinones","Primary alcohols","Primary amines","Primary carboxylic acid amides","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","Alpha-amino acid or derivatives","Piperidinone","Hydroxy fatty acid","Heterocyclic fatty acid","Delta-lactam","Fatty acyl","Fatty acid","Piperidine","Hydroxy acid","Dicarboxylic acid or derivatives","Alpha-hydroxy acid","Acetohydroxamic acid","Acetamide","Amino acid","Secondary alcohol","Lactam","Hydroxamic acid","Guanidine","Amino acid or derivatives","1,2-aminoalcohol","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Carboxylic acid","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Primary alcohol","Organooxygen compound","Organonitrogen compound","Primary aliphatic amine","Imine","Carbonyl group","Amine","Alcohol","Aliphatic heteromonocyclic 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/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000164","name":"Delta lactams","chemont_id":"CHEMONTID:0000164","description":"Cyclic organic compounds containing a piperidin-2-one moiety."},{"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/C0003223","name":"Acetohydroxamic acids","chemont_id":"CHEMONTID:0003223","description":"Organic compounds that contain a hydroxamic acid group carrying a methyl group attached to its carbon center."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"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/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"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/C0001897","name":"1,2-aminoalcohols","chemont_id":"CHEMONTID:0001897","description":"Organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom."},{"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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl 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, 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