{"id":11646,"npaid":"NPA011646","original_name":"Amychelin","mol_formula":"C30H42N8O14","mol_weight":"738.7080","exact_mass":"738.2820","inchikey":"YMYRNIMWOZETPY-OVQJPPBNSA-N","smiles":"C1C[C@H](C(=O)N(C1)O)NC(=O)[C@@H](CCCN(C=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]2COC(=N2)C3=CC=CC=C3O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H42N8O14/c39-11-19(25(45)31-17(6-3-9-37(50)15-42)24(44)32-18-7-4-10-38(51)30(18)49)33-26(46)20(12-40)34-27(47)21(13-41)35-28(48)22-14-52-29(36-22)16-5-1-2-8-23(16)43/h1-2,5,8,15,17-22,39-41,43,50-51H,3-4,6-7,9-14H2,(H,31,45)(H,32,44)(H,33,46)(H,34,47)(H,35,48)/t17-,18-,19+,20-,21+,22-/m1/s1","m_plus_h":"739.2893","m_plus_na":"761.2712","origin_reference":{"doi":"10.1021/ja203577e","pmid":21699219,"authors":"Seyedsayamdost, Mohammad R.; Traxler, Matthew F.; Zheng, Shao-Liang; Kolter, Roberto; Clardy, Jon","title":"Structure and biosynthesis of amychelin, an unusual mixed-ligand siderophore from amycolatopsis sp. AA4","journal":"Journal of the American Chemical Society","year":2011,"volume":"133","issue":"30","pages":"11434-11437"},"origin_organism":{"id":4332,"type":"Bacterium","genus":"Amycolatopsis","species":"sp. AA4","taxon":{"id":232,"name":"Amycolatopsis","rank":"genus","taxon_db":"lpsn","external_id":"515111","ncbi_id":1813,"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":224,"name":"Pseudonocardiales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85010},{"id":225,"name":"Pseudonocardiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2070}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja203577e","structure_smiles":"C1C[C@H](C(=O)N(C1)O)NC(=O)[C@@H](CCCN(C=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]2COC(=N2)C3=CC=CC=C3O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000300"},{"external_db_name":"mibig","external_db_code":"BGC0002544"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000072066%Amychelin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009941971%Suspect related to Amychelin (predicted molecular formula: C31H50N10O4S3) with delta m/z -15.96 (putative explanation: Asp->Val substitution|Glu->Leu/Ile substitution; atomic difference: 1C,4H,-2O|1C,4H,-2O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009941972%Suspect related to Amychelin (predicted molecular formula: C35H46O18) with delta m/z 15.976 (putative explanation: Ser->Cys substitution|thiocarboxylic acid|sodium to potassium adduct|lithium to sodium adduct; atomic difference: -1O,1S|-1O,1S|none_adduct|none_adduct)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009941973%Suspect related to Amychelin (predicted molecular formula: C25H50N6O18S) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00009941974%Suspect related to Amychelin (predicted molecular formula: C58H42O) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000072062%Amychelin%3!CCMSLIB00000072063%Amychelin%3!CCMSLIB00000072065%Amychelin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00000072064%Amychelin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012102176%Suspect related to Amychelin (predicted molecular formula SIRIUS: C25H50N6O18S / BUDDY: C40H42N4O11) with delta m/z 15.995 (putative explanation: Ala->Ser substitution|Oxidation or Hydroxylation|Phe->Tyr substitution; atomic difference: 1O|1O|1O) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012102177%Suspect related to Amychelin (predicted molecular formula SIRIUS: C58H42O / BUDDY: C38H62N2OS6) with delta m/z 16.031 (putative explanation: Pro->Leu/Ile substitution|unspecified; atomic difference: 1C,4H|1C,4H) [M+Na]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012102174%Suspect related to Amychelin (predicted molecular formula SIRIUS: C31H50N10O4S3 / BUDDY: C38H50N4O6S2) with delta m/z -15.96 (putative explanation: Asp->Val substitution|Glu->Leu/Ile substitution; atomic difference: 1C,4H,-2O|1C,4H,-2O) [M+K]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012102175%Suspect related to Amychelin (predicted molecular formula SIRIUS: C35H46O18 / BUDDY: C35H46O18) with delta m/z 15.976 (putative explanation: Ser->Cys substitution|thiocarboxylic acid|sodium to potassium adduct|lithium to sodium adduct; atomic difference: -1O,1S|-1O,1S|none_adduct|none_adduct) [M+Na]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0010149"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=YMYRNIMWOZETPY-OVQJPPBNSA-N"}],"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":"OC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H]1COC(=N1)c1ccccc1O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@@H]1CCCN(O)C1=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=YMYRNIMWOZETPY-OVQJPPBNSA-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","Azacyclic compounds","Azolines","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Delta lactams","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Hydroxamic acids","Lactams","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids and derivatives","Oligopeptides","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","Oxacyclic compounds","Oxazolines","Peptides","Phenols","Piperidines","Piperidinones","Primary alcohols","Primary carboxylic acid amides","Propargyl-type 1,3-dipolar organic compounds","Secondary carboxylic acid amides","Serine and derivatives"],"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","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Serine or derivatives","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Delta-lactam","Phenol","Piperidinone","Monocyclic benzene moiety","Fatty amide","N-acyl-amine","Piperidine","Benzenoid","Fatty acyl","Oxazoline","Secondary carboxylic acid amide","Carboxamide group","Hydroxamic acid","Lactam","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Organoheterocyclic compound","Oxacycle","Azacycle","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxygen compound","Organic nitrogen compound","Organic oxide","Carbonyl group","Alcohol","Primary alcohol","Organopnictogen compound","Aromatic heteromonocyclic 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/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/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/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/C0001581","name":"Piperidinones","chemont_id":"CHEMONTID:0001581","description":"Compounds containing a piperidine ring which bears a ketone."},{"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/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/C0000084","name":"Oxazolines","chemont_id":"CHEMONTID:0000084","description":"Organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. 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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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","serine derivative (CHEBI:26649)","amino acid amide (CHEBI:22475)","phenols (CHEBI:33853)","piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","benzenes (CHEBI:22712)","fatty amide (CHEBI:29348)","oxazole (CHEBI:35790)","hydroxamic acid (CHEBI:24650)","carboxamide (CHEBI:37622)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","dipolar compound (CHEBI:51151)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","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":["Depsipeptides","Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}