{"id":972,"npaid":"NPA000972","original_name":"Asterobactin C","mol_formula":"C37H61N7O13","mol_weight":"811.9310","exact_mass":"811.4327","inchikey":"JGIVUUUJEPUXSR-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCC(C(C)C(=O)NC(CCCN(C(=N)N)O)C(=O)NO)OC(=O)C(CCCN(C=O)O)NC(=O)C(COC(=O)C1=CC=CC=C1O)O","cluster_id":265,"node_id":240,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C37H61N7O13/c1-3-4-5-6-7-8-9-10-11-20-31(25(2)32(48)40-27(33(49)42-53)17-15-22-44(55)37(38)39)57-36(52)28(18-14-21-43(54)24-45)41-34(50)30(47)23-56-35(51)26-16-12-13-19-29(26)46/h12-13,16,19,24-25,27-28,30-31,46-47,53-55H,3-11,14-15,17-18,20-23H2,1-2H3,(H3,38,39)(H,40,48)(H,41,50)(H,42,49)","m_plus_h":"812.4400","m_plus_na":"834.4219","origin_reference":{"doi":"10.7164/antibiotics.55.593","pmid":12195966,"authors":"Nemoto, Akira; Hoshino, Yasutaka; Yazawa, Katsukiyo; Ando, Akikazu; Mikami, Yuzuru; Komaki, Hisayuki; Tanaka, Yasushi; Gräfe, Udo","title":"Asterobactin, a new siderophore group antibiotic from Nocardia asteroides","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"6","pages":"593-597"},"origin_organism":{"id":282,"type":"Bacterium","genus":"Nocardia","species":"asteroides","taxon":{"id":316,"name":"Nocardia","rank":"genus","taxon_db":"lpsn","external_id":"516182","ncbi_id":1817,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":306,"name":"Corynebacteriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85007},{"id":315,"name":"Nocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":85025}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.593","structure_smiles":"CCCCCCCCCCCC(C(C)C(=O)NC(CCCN(C(=N)N)O)C(=O)NO)OC(=O)C(CCCN(C=O)O)NC(=O)C(COC(=O)C1=CC=CC=C1O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004304"}],"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":"CCCCCCCCCCCC(OC(=O)C(CCCN(O)C=O)NC(=O)C(O)COC(=O)c1ccccc1O)C(C)C(=O)NC(CCCN(O)C(N)=N)C(=O)NO","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=JGIVUUUJEPUXSR-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Arginine and derivatives","Benzene and substituted derivatives","Benzenoids","Benzoic acid esters","Benzoic acids and derivatives","Benzoyl derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Depsipeptides","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty acid esters","Fatty amides","Guanidines","Hydrocarbon derivatives","Hydroxamic acids","Hydroxybenzoic acid derivatives","Imines","Lipids and lipid-like molecules","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-hydroxyguanidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptidomimetics","Phenols","Primary carboxylic acid amides","Salicylic acid and derivatives","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous acids","o-Hydroxybenzoic acid esters"],"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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.","substituents":["Depsipeptide","Arginine or derivatives","Alpha-amino acid ester","N-acyl-alpha amino acid or derivatives","O-hydroxybenzoic acid ester","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Benzoate ester","Salicylic acid or derivatives","Benzoic acid or derivatives","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Fatty acid ester","Phenol","Monocyclic benzene moiety","Fatty acyl","Dicarboxylic acid or derivatives","Benzenoid","Fatty amide","Monosaccharide","N-acyl-amine","N-hydroxyguanidine","Vinylogous acid","Secondary alcohol","Hydroxamic acid","Guanidine","Secondary carboxylic acid amide","Carboxamide group","Carboxylic acid ester","Carboximidamide","Carboxylic acid derivative","Imine","Organic oxygen compound","Carbonyl group","Organic nitrogen compound","Alcohol","Organic oxide","Hydrocarbon derivative","Organonitrogen compound","Organooxygen compound","Organopnictogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004320","name":"Arginine and derivatives","chemont_id":"CHEMONTID:0004320","description":"Compounds containing arginine or a derivative thereof resulting from reaction of arginine 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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"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/C0004700","name":"o-Hydroxybenzoic acid esters","chemont_id":"CHEMONTID:0004700","description":"Benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000487","name":"Salicylic acid and derivatives","chemont_id":"CHEMONTID:0000487","description":"Compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof."},{"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/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"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/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/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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/C0003280","name":"N-hydroxyguanidines","chemont_id":"CHEMONTID:0003280","description":"Compounds containing a guanidine group in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxyl group."},{"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/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/C0000376","name":"Hydroxamic acids","chemont_id":"CHEMONTID:0000376","description":"Compounds containing a hydroxamic acid functional group in which a hydroxylamine is inserted into a carboxylic acid. Its general structure is R-CO-NH-OH, with an R as an organic residue."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/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."},{"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/C0000117","name":"Imines","chemont_id":"CHEMONTID:0000117","description":"Compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"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/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."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["arginine derivative (CHEBI:22617)","alpha-amino acid ester (CHEBI:46874)","N-acyl-amino acid (CHEBI:51569)","benzoate ester (CHEBI:36054)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","fatty acid ester (CHEBI:35748)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","monosaccharide (CHEBI:35381)","dicarboxylic acid (CHEBI:35692)","guanidines (CHEBI:24436)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","hydroxamic acid (CHEBI:24650)","carboxamide (CHEBI:37622)","carboxylic ester (CHEBI:33308)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","imine (CHEBI:24783)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","depsipeptide (CHEBI:23643)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","hydroxybenzoic acid (CHEBI:24676)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","nitrogen molecular entity (CHEBI:51143)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","N-acyl amines (FA0802)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","Lipopeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}