{"id":20027,"npaid":"NPA020027","original_name":"Albicidin","mol_formula":"C44H38N6O12","mol_weight":"842.8180","exact_mass":"842.2548","inchikey":"NZSWNNDHPOTJNH-VEJILBAHSA-N","smiles":"C/C(=C\\C1=CC=C(C=C1)O)/C(=O)NC2=CC=C(C=C2)C(=O)N[C@@H](CC#N)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C(C(=C(C=C4)C(=O)NC5=C(C(=C(C=C5)C(=O)O)O)OC)O)OC","cluster_id":6375,"node_id":4414,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)/b23-22+/t34-/m0/s1","m_plus_h":"843.2621","m_plus_na":"865.2440","origin_reference":{"doi":"10.1038/nchembio.1734","pmid":25599532,"authors":"Cociancich S; Pesic A; Petras D; Uhlmann S; Kretz J; Schubert V; Vieweg L; Duplan S; Marguerettaz M; Noëll J; Pieretti I; Hügelland M; Kemper S; Mainz A; Rott P; Royer M; Süssmuth RD","title":"The gyrase inhibitor albicidin consists of p-aminobenzoic acids and cyanoalanine","journal":"Nature Chemical Biology","year":2015,"volume":"11","issue":"3","pages":"195-7"},"origin_organism":{"id":5611,"type":"Bacterium","genus":"Xanthomonas","species":"albilineans","taxon":{"id":152,"name":"Xanthomonas","rank":"genus","taxon_db":"lpsn","external_id":"516930","ncbi_id":338,"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":146,"name":"Lysobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":149,"name":"Lysobacteraceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":["10.1002/anie.201409584"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/nchembio.1734","structure_smiles":"C/C(=C\\C1=CC=C(C=C1)O)/C(=O)NC2=CC=C(C=C2)C(=O)N[C@@H](CC#N)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C(C(=C(C=C4)C(=O)NC5=C(C(=C(C=C5)C(=O)O)O)OC)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001088"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000579285%3%Albicidin&(LTQ-Orbitrap)"},{"external_db_name":"npmrd","external_db_code":"NP0013731"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=C(NC(=O)C2=C(O)C(OC)=C(NC(=O)C3=CC=C(NC(=O)[C@H](CC#N)NC(=O)C4=CC=C(NC(=O)C(\\C)=C\\C5=CC=C(O)C=C5)C=C4)C=C3)C=C2)C=CC(C(O)=O)=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=NZSWNNDHPOTJNH-VEJILBAHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000285","name":"Anilides","chemont_id":"CHEMONTID:0000285","description":"Organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acylaminobenzoic acid and derivatives","Alkyl aryl ethers","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Anilides","Aniline and substituted anilines","Anisoles","Aromatic anilides","Benzamides","Benzanilides","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cinnamic acid amides","Cinnamic acids and derivatives","Coumaric acids and derivatives","Ethers","Fatty Acyls","Fatty amides","Hippuric acids and derivatives","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Hydroxycinnamic acids and derivatives","Lipids and lipid-like molecules","M-methoxybenzoic acids and derivatives","Methoxyanilines","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and derivatives","N-arylamides","Nitriles","Organic acids and derivatives","Organic compounds","Organic cyanides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Phenols","Phenoxy compounds","Phenylpropanoids and polyketides","Salicylamides","Salicylic acid and derivatives","Salicylic acids","Secondary carboxylic acid amides","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.","substituents":["Benzanilide","Hippuric acid or derivatives","Acylaminobenzoic acid or derivatives","N-acyl-alpha amino acid or derivatives","Cinnamic acid amide","Cinnamic acid or derivatives","Coumaric acid or derivatives","Alpha-amino acid amide","Hydroxycinnamic acid or derivatives","M-methoxybenzoic acid or derivatives","Hydroxybenzoic acid","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Methoxyphenol","Salicylamide","Salicylic acid or derivatives","Salicylic acid","Methoxyaniline","Benzoic acid","Benzoic acid or derivatives","Benzamide","Methoxybenzene","N-arylamide","Phenoxy compound","Anisole","Benzoyl","Phenol ether","1-hydroxy-4-unsubstituted benzenoid","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Phenol","Fatty acyl","Fatty amide","Vinylogous acid","Carboxamide group","Secondary carboxylic acid amide","Nitrile","Carbonitrile","Ether","Carboxylic acid derivative","Carboxylic acid","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Organic oxygen compound","Carbonyl group","Cyanide","Organic oxide","Hydrocarbon derivative","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004713","name":"Benzanilides","chemont_id":"CHEMONTID:0004713","description":"Aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004712","name":"Aromatic anilides","chemont_id":"CHEMONTID:0004712","description":"Aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000179","name":"Hippuric acids and derivatives","chemont_id":"CHEMONTID:0000179","description":"Compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004361","name":"Acylaminobenzoic acid and derivatives","chemont_id":"CHEMONTID:0004361","description":"Derivatives of amino benzoic acid derivatives where the amine group is N-acylated."},{"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/C0002810","name":"Cinnamic acid amides","chemont_id":"CHEMONTID:0002810","description":"Amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000059","name":"Coumaric acids and derivatives","chemont_id":"CHEMONTID:0000059","description":"Aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002514","name":"Salicylic acids","chemont_id":"CHEMONTID:0002514","description":"Ortho-hydroxylated benzoic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002515","name":"Salicylamides","chemont_id":"CHEMONTID:0002515","description":"Carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003999","name":"Methoxyanilines","chemont_id":"CHEMONTID:0003999","description":"Organic compound containing an aniline group substituted at one or more positions by a methoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003282","name":"N-arylamides","chemont_id":"CHEMONTID:0003282","description":"Organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000362","name":"Nitriles","chemont_id":"CHEMONTID:0000362","description":"Compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acylglycine (CHEBI:16180)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","cinnamamides (CHEBI:23247)","hydroxycinnamic acid (CHEBI:24689)","methoxybenzoic acid (CHEBI:25238)","hydroxybenzoic acid (CHEBI:24676)","salicylamides (CHEBI:53443)","methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","benzoic acids (CHEBI:22723)","substituted aniline (CHEBI:48975)","aromatic amide (CHEBI:62733)","carbonyl compound (CHEBI:36586)","aromatic ether (CHEBI:35618)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","nitrile (CHEBI:18379)","carboxylic acid (CHEBI:33575)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","benzamides (CHEBI:22702)","anilide (CHEBI:13248)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","olefinic compound (CHEBI:78840)","anilines (CHEBI:22562)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)","ether (CHEBI:25698)","lipid (CHEBI:18059)","amide (CHEBI:32988)","cyanides (CHEBI:23424)","carboxylic acid anion (CHEBI:29067)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}