{"id":20355,"npaid":"NPA020355","original_name":"Fuscachelin C","mol_formula":"C42H62N16O16","mol_weight":"1047.0540","exact_mass":"1046.4530","inchikey":"MMPMJMJQRDAXEQ-QUMGSSFMSA-N","smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN(C(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O)O)C(=O)N","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C42H62N16O16/c43-35(68)23(54-31(64)18-50-29(62)16-52-38(71)24(8-3-13-48-41(44)45)56-36(69)21-6-1-11-27(60)33(21)66)10-5-15-58(74)40(73)26(20-59)55-32(65)19-51-30(63)17-53-39(72)25(9-4-14-49-42(46)47)57-37(70)22-7-2-12-28(61)34(22)67/h1-2,6-7,11-12,23-26,59-61,66-67,74H,3-5,8-10,13-20H2,(H2,43,68)(H,50,62)(H,51,63)(H,52,71)(H,53,72)(H,54,64)(H,55,65)(H,56,69)(H,57,70)(H4,44,45,48)(H4,46,47,49)/t23-,24+,25+,26-/m0/s1","m_plus_h":"1047.4603","m_plus_na":"1069.4422","origin_reference":{"doi":"10.1073/pnas.0805451105","pmid":18832174,"authors":"Dimise EJ; Widboom PF; Bruner SD","title":"Structure elucidation and biosynthesis of fuscachelins, peptide siderophores from the moderate thermophile Thermobifida fusca.","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2008,"volume":"105","issue":"40","pages":"15311-15316"},"origin_organism":{"id":5759,"type":"Bacterium","genus":"Thermobifida","species":"fusca","taxon":{"id":223,"name":"Thermobifida","rank":"genus","taxon_db":"lpsn","external_id":"516783","ncbi_id":83677,"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":205,"name":"Streptosporangiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85012},{"id":219,"name":"Nocardiopsaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":83676}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1073/pnas.0805451105","structure_smiles":"C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN(C(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C2=C(C(=CC=C2)O)O)O)C(=O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000359"},{"external_db_name":"npmrd","external_db_code":"NP0008021"}],"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":"NC(=N)NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N(O)CCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(N)=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=MMPMJMJQRDAXEQ-QUMGSSFMSA-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":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Arginine and derivatives","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Catechols","Chemical entities","Fatty Acyls","Fatty amides","Guanidines","Hippuric acids and derivatives","Hydrocarbon derivatives","Hydroxamic acids","Hydroxybenzoic acid derivatives","Imines","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenols","Primary alcohols","Primary carboxylic acid amides","Salicylamides","Salicylic acid and derivatives","Secondary carboxylic acid amides","Serine and derivatives","Vinylogous acids"],"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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Arginine or derivatives","N-acyl-alpha amino acid or derivatives","Hippuric acid or derivatives","Alpha-amino acid amide","Serine or derivatives","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Salicylamide","Salicylic acid or derivatives","Benzamide","Benzoic acid or derivatives","Catechol","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","Phenol","1-hydroxy-2-unsubstituted benzenoid","N-acyl-amine","Fatty acyl","Monocyclic benzene moiety","Fatty amide","Benzenoid","Vinylogous acid","Secondary carboxylic acid amide","Carboxamide group","Primary carboxylic acid amide","Guanidine","Hydroxamic acid","Carboximidamide","Primary alcohol","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Alcohol","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organooxygen compound","Imine","Organonitrogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"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."}],"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/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/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/C0004316","name":"Serine and derivatives","chemont_id":"CHEMONTID:0004316","description":"Compounds containing serine or a derivative thereof resulting from reaction of serine 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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino 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/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/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"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/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/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/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/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."},{"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, aryl)."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["arginine derivative (CHEBI:22617)","N-acyl-amino acid (CHEBI:51569)","benzamides (CHEBI:22702)","N-acylglycine (CHEBI:16180)","phenols (CHEBI:33853)","serine derivative (CHEBI:26649)","amino acid amide (CHEBI:22475)","salicylamides (CHEBI:53443)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxamide (CHEBI:37622)","hydroxamic acid (CHEBI:24650)","guanidines (CHEBI:24436)","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)","primary alcohol (CHEBI:15734)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}