{"id":32797,"npaid":"NPA032797","original_name":"Anachelin","mol_formula":"C34H47N6O13+","mol_weight":"747.7790","exact_mass":"747.3196","inchikey":"DUTSLWAWYAFOFZ-CBHWWCKQSA-O","smiles":"C[C@@H](O)[C@H](NC(=O)CC(O)C(O)C1COC(C2=CC=CC=C2O)=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NC1CC2=CC(O)=C(O)C=C2[N+](C)(C)C1","cluster_id":3006,"node_id":2300,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C34H46N6O13/c1-16(43)29(39-28(48)11-27(47)30(49)22-15-53-34(38-22)19-6-4-5-7-24(19)44)33(52)37-21(14-42)32(51)36-20(13-41)31(50)35-18-8-17-9-25(45)26(46)10-23(17)40(2,3)12-18/h4-7,9-10,16,18,20-22,27,29-30,41-43,47,49H,8,11-15H2,1-3H3,(H6-,35,36,37,38,39,44,45,46,48,50,51,52)/p+1/t16-,18?,20+,21-,22?,27?,29+,30?/m1/s1","m_plus_h":"748.3269","m_plus_na":"770.3088","origin_reference":{"doi":"10.1515/znc-2000-9-1002","pmid":11098815,"authors":"Beiderbeck; Taraz; Budzikiewicz; Walsby","title":"Anachelin, the siderophore of the cyanobacterium Anabaena cylindrica CCAP 1403/2A","journal":"Zeitschrift fur Naturforschung C: Journal of Biosciences","year":2000,"volume":"55","issue":"9-10","pages":"681-687"},"origin_organism":{"id":10632,"type":"Bacterium","genus":"Anabaena","species":"cylindrica CCAP 1403/2A","taxon":{"id":421,"name":"Anabaena","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1163,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1515/znc-2000-9-1002","structure_smiles":"C[C@@H](O)[C@H](NC(=O)CC(O)C(O)C1COC(C2=CC=CC=C2O)=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NC1CC2=CC(O)=C(O)C=C2[N+](C)(C)C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002532"}],"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":"C[C@@H](O)[C@H](NC(=O)CC(O)C(O)C1COC(N1)=C1C=CC=CC1=O)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=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=DUTSLWAWYAFOFZ-CBHWWCKQSA-O","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Azacyclic compounds","Azolidines","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Delta amino acids and derivatives","Dialkylamines","Fatty Acyls","Fatty amides","Hybrid peptides","Hydrocarbon derivatives","Hydroquinolines","Hydroxyquinolines","Ketene acetals","Ketones","Lipids and lipid-like molecules","N-acyl amines","N-acyl-alpha amino acids and derivatives","O-quinomethanes","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","Oxacyclic compounds","Oxazolidines","Peptidomimetics","Phenols","Primary alcohols","Quaternary ammonium salts","Quinolines and derivatives","Quinomethanes","Secondary alcohols","Secondary amines","Secondary carboxylic acid amides","Serine and derivatives","Vinylogous amides","Vinylogous 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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.","substituents":["Hybrid peptide","N-acyl-alpha amino acid or derivatives","Delta amino acid or derivatives","Serine or derivatives","Alpha-amino acid amide","Hydroxyquinoline","Tetrahydroquinoline","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Quinomethane","O-quinomethane","1-hydroxy-2-unsubstituted benzenoid","Aralkylamine","Fatty acyl","Benzenoid","N-acyl-amine","Fatty amide","Vinylogous ester","Vinylogous amide","Quaternary ammonium salt","Oxazolidine","Cyclic ketone","Secondary carboxylic acid amide","Secondary alcohol","Ketone","Ketene acetal or derivatives","Carboxamide group","Amino acid or derivatives","Oxacycle","Azacycle","Organoheterocyclic compound","Secondary amine","Secondary aliphatic amine","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic salt","Primary alcohol","Organooxygen compound","Organonitrogen compound","Carbonyl group","Amine","Alcohol","Organic cation","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"intermediate_nodes":[],"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/C0001879","name":"Delta amino acids and derivatives","chemont_id":"CHEMONTID:0001879","description":"Compounds containing a carboxylic acid group and an amino group at the C5 carbon 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/C0000057","name":"Hydroxyquinolines","chemont_id":"CHEMONTID:0000057","description":"Compounds containing a quinoline moiety bearing a hydroxyl group."},{"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/C0002122","name":"O-quinomethanes","chemont_id":"CHEMONTID:0002122","description":"Organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 2, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003899","name":"Aralkylamines","chemont_id":"CHEMONTID:0003899","description":"Alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group."},{"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/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/C0003891","name":"Vinylogous esters","chemont_id":"CHEMONTID:0003891","description":"Organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0000108","name":"Oxazolidines","chemont_id":"CHEMONTID:0000108","description":"Compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds."},{"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/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/C0001168","name":"Ketene acetals","chemont_id":"CHEMONTID:0001168","description":"Organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom)."},{"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/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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/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/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":["N-acyl-amino acid (CHEBI:51569)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","serine derivative (CHEBI:26649)","amino acid amide (CHEBI:22475)","hydroxyquinoline (CHEBI:38774)","quinolines (CHEBI:26513)","quinomethanes (CHEBI:52404)","aralkylamine (CHEBI:18000)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enol ether (CHEBI:47985)","enamine (CHEBI:47989)","quaternary ammonium salt (CHEBI:35273)","oxazolidines (CHEBI:38329)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","acetal (CHEBI:59769)","oxacycle (CHEBI:38104)","secondary amino compound (CHEBI:50995)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic salt (CHEBI:24868)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organic cation (CHEBI:25697)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","amide (CHEBI:32988)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","secondary amine (CHEBI:32863)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]}}