{"id":33168,"npaid":"NPA033168","original_name":"Fabrubactin A","mol_formula":"C44H66N9O16S+","mol_weight":"1009.1260","exact_mass":"1008.4343","inchikey":"SXOKUPQNHVTMPJ-UHFFFAOYSA-O","smiles":"CCCCCCCC(O)CC(O)(C(=O)O)C(=O)NCCC(=O)NCCC(O)(C(=O)O)C(=O)NC(C)C1=NC(C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC2CC3=CC(O)=C(O)C=C3[N+](C)(C)C2)=CS1","cluster_id":9557,"node_id":6398,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H65N9O16S/c1-6-7-8-9-10-11-28(54)19-44(69,42(66)67)39(62)46-14-12-33(57)45-15-13-43(68,41(64)65)40(63)50-25(3)38-52-29(23-70-38)37(61)48-20-34(58)49-24(2)36(60)47-21-35(59)51-27-16-26-17-31(55)32(56)18-30(26)53(4,5)22-27/h17-18,23-25,27-28,54,68-69H,6-16,19-22H2,1-5H3,(H10-,45,46,47,48,49,50,51,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1","m_plus_h":"1009.4416","m_plus_na":"1031.4235","origin_reference":{"doi":"10.1021/acschembio.0c00809","pmid":33373180,"authors":"Vinnik, Vladimir; Zhang, Fan; Park, Hyunjun; Cook, Taylor B.; Throckmorton, Kurt; Pfleger, Brian F.; Bugni, Tim S.; Thomas, Michael G.","title":"Structural and Biosynthetic Analysis of the Fabrubactins, Unusual Siderophores from Agrobacterium fabrum Strain C58","journal":"ACS Chemical Biology","year":2021,"volume":"16","issue":"1","pages":"125-135"},"origin_organism":{"id":10729,"type":"Bacterium","genus":"Agrobacterium","species":"fabrum strain C58","taxon":{"id":14,"name":"Agrobacterium","rank":"genus","taxon_db":"lpsn","external_id":"515059","ncbi_id":357,"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":3,"name":"Alphaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28211},{"id":12,"name":"Rhizobiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":13,"name":"Rhizobiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":82115}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acschembio.0c00809","structure_smiles":"CCCCCCCC(O)CC(O)(C(=O)O)C(=O)NCCC(=O)NCCC(O)(C(=O)O)C(=O)NC(C)C1=NC(C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC2CC3=CC(O)=C(O)C=C3[N+](C)(C)C2)=CS1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002107"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CCCCCCCC(O)CC(O)(C(O)=O)C(=O)NCCC(=O)NCCC(O)(C(O)=O)C(=O)NC(C)C1=NC(=CS1)C(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC1CC2=CC(O)=C(O)C=C2[N+](C)(C)C1","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=SXOKUPQNHVTMPJ-UHFFFAOYSA-O","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","2,4-disubstituted thiazoles","Alanine and derivatives","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Benzenoids","Beta amino acids and derivatives","Branched fatty acids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Heteroaromatic compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroquinolines","Hydroxy acids and derivatives","Hydroxy fatty acids","Hydroxyquinolines","Imidothioesters","Imidothioic acids and derivatives","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic cations","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic salts","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenols","Piperidines","Polypeptides","Quaternary ammonium salts","Quinolines and derivatives","Secondary alcohols","Short-chain hydroxy acids and derivatives","Sulfenyl compounds","Tertiary alcohols","Thiazolecarboxamides","Thiazolecarboxylic acids and derivatives","Thiazoles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Alpha peptide","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alanine or derivatives","Hydroxyquinoline","Beta amino acid or derivatives","Tetrahydroquinoline","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Thiazolecarboxylic acid or derivatives","Thiazolecarboxamide","1-hydroxy-2-unsubstituted benzenoid","Short-chain hydroxy acid","Hydroxy fatty acid","Heterocyclic fatty acid","Branched fatty acid","2,4-disubstituted 1,3-thiazole","Fatty acyl","Benzenoid","Piperidine","N-acyl-amine","Fatty amide","Dicarboxylic acid or derivatives","Heteroaromatic compound","Thiazole","Tertiary alcohol","Quaternary ammonium salt","Azole","Secondary alcohol","Imidothioester","Carboxamide group","Azacycle","Organoheterocyclic compound","Sulfenyl compound","Imidothioic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic salt","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Amine","Alcohol","Organic cation","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."},{"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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000057","name":"Hydroxyquinolines","chemont_id":"CHEMONTID:0000057","description":"Compounds containing a quinoline moiety bearing a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001878","name":"Beta amino acids and derivatives","chemont_id":"CHEMONTID:0001878","description":"Amino acids having a (-NH2) group attached to the beta carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001715","name":"Hydroquinolines","chemont_id":"CHEMONTID:0001715","description":"Derivatives of  quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002008","name":"Thiazolecarboxamides","chemont_id":"CHEMONTID:0002008","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000266","name":"Short-chain hydroxy acids and derivatives","chemont_id":"CHEMONTID:0000266","description":"Hydroxy acids with an alkyl chain the contains less than 6 carbon atoms."},{"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/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"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/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000503","name":"Quaternary ammonium salts","chemont_id":"CHEMONTID:0000503","description":"Compounds containing positively charged polyatomic ion of the structure NR4+, R being an alkyl group or an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0001094","name":"Imidothioesters","chemont_id":"CHEMONTID:0001094","description":"Organic thioester derivatives of imidic acid. They have the general structure RSC(CR')=NR\\\", where R=organyl group, R'-R\\\"= H or organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002462","name":"Imidothioic acids and derivatives","chemont_id":"CHEMONTID:0002462","description":"Sulfur derivatives of imidic acid (a derivatives thereof) containing the functional group -RC(=N)S, obtained by replacing the oxygen atom by a sulfur atom."},{"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/C0000475","name":"Carboxylic acid amides","chemont_id":"CHEMONTID:0000475","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon atom is linked to a nitrogen atom (substituted or not). The general formula of the carboxylic acid amide is R1C(=O)N(R2)R3 (R1,R2,R3=H, alkyl, aryl)."},{"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/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/C0003865","name":"Organic salts","chemont_id":"CHEMONTID:0003865","description":"Organic compounds consisting of an assembly of cations and anions."},{"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/C0002449","name":"Amines","chemont_id":"CHEMONTID:0002449","description":"Compounds formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups, and having the general structures RNH2 (primary amines), R2NH (secondary amines), R3N (tertiary amines)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003609","name":"Organic cations","chemont_id":"CHEMONTID:0003609","description":"Organic compounds with a positive electric charge."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}