{"id":355,"npaid":"NPA000355","original_name":"Kasumigamide","mol_formula":"C40H50N8O9","mol_weight":"786.8870","exact_mass":"786.3701","inchikey":"WUXSZVRSSSITPJ-BWNORCQLSA-N","smiles":"NC(N)=NCCC[C@@H](NC(=O)C[C@@H](O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)[C@H](O)CC1=CC=CC=C1)C(=O)N[C@@H](C(=O)O)[C@H](O)C1=CC=CC=C1","cluster_id":287,"node_id":260,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H50N8O9/c41-40(42)44-18-9-16-29(37(54)48-35(39(56)57)36(53)25-12-5-2-6-13-25)46-34(52)22-31(49)30(21-26-23-45-28-15-8-7-14-27(26)28)47-33(51)17-19-43-38(55)32(50)20-24-10-3-1-4-11-24/h1-8,10-15,23,29-32,35-36,45,49-50,53H,9,16-22H2,(H,43,55)(H,46,52)(H,47,51)(H,48,54)(H,56,57)(H4,41,42,44)/t29-,30-,31-,32-,35-,36-/m1/s1","m_plus_h":"787.3774","m_plus_na":"809.3593","origin_reference":{"doi":"10.1021/jo991918f","pmid":10987919,"authors":"Ishida, Keishi; Murakami, Masahiro","title":"Kasumigamide, an antialgal peptide from the cyanobacterium Microcystis aeruginosa","journal":"Journal of Organic Chemistry","year":2000,"volume":"65","issue":"19","pages":"5898-5900"},"origin_organism":{"id":315,"type":"Bacterium","genus":"Microcystis","species":"aeruginosa NIES-87","taxon":{"id":472,"name":"Microcystis","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1125,"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":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":471,"name":"Microcystaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1890449}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1002/cbic.202000409","structure_smiles":"NC(N)=NCCC[C@@H](NC(=O)C[C@@H](O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)[C@H](O)CC1=CC=CC=C1)C(=O)N[C@@H](C(=O)O)[C@H](O)C1=CC=CC=C1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/jo991918f","structure_smiles":"C1=CC=C(C=C1)C[C@H](C(=O)NCCC(=O)N[C@H](CC2=CNC3=CC=CC=C32)[C@H](CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H](C4=CC=CC=C4)O)C(=O)O)O)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1002/cbic.202000409","structure_smiles":"NC(N)=NCCC[C@@H](NC(=O)C[C@@H](O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)[C@H](O)CC1=CC=CC=C1)C(=O)N[C@@H](C(=O)O)[C@H](O)C1=CC=CC=C1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001630"},{"external_db_name":"npmrd","external_db_code":"NP0003420"}],"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":"NC(N)=NCCC[C@@H](NC(=O)C[C@H](O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)[C@H](O)CC1=CC=CC=C1)C(=O)N[C@H]([C@H](O)C1=CC=CC=C1)C(O)=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=WUXSZVRSSSITPJ-LHXUXNRLSA-N","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, 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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","Alpha-dipeptide","Phenylalanine or derivatives","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Gamma amino acid or derivatives","Beta amino acid or derivatives","3-phenylpropanoic-acid","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","3-alkylindole","Indole or derivatives","Indole","Beta-hydroxy acid","Monocyclic benzene moiety","N-acyl-amine","Fatty acyl","Hydroxy acid","Fatty amide","Substituted pyrrole","Benzenoid","Pyrrole","Heteroaromatic compound","Secondary alcohol","Secondary carboxylic acid amide","Carboxamide group","Guanidine","Azacycle","Organoheterocyclic compound","Carboxylic acid derivative","Carboxylic acid","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Monocarboxylic acid or derivatives","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Aromatic alcohol","Organooxygen compound","Organonitrogen compound","Alcohol","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/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid 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/C0001880","name":"Gamma amino acids and derivatives","chemont_id":"CHEMONTID:0001880","description":"Amino acids having a (-NH2) group attached to the gamma carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to a propanoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001878","name":"Beta amino acids and derivatives","chemont_id":"CHEMONTID:0001878","description":"Amino acids having a (-NH2) group attached to the beta carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004196","name":"3-alkylindoles","chemont_id":"CHEMONTID:0004196","description":"Compounds containing an indole moiety that carries an alkyl chain at the 3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"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/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/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/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/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/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/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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dipeptide (CHEBI:46761)","phenylalanine derivative (CHEBI:25985)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","indoles (CHEBI:24828)","3-hydroxy carboxylic acid (CHEBI:61355)","pyrroles (CHEBI:26455)","fatty amide (CHEBI:29348)","organic aromatic compound (CHEBI:33659)","guanidines (CHEBI:24436)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","carbonyl compound (CHEBI:36586)","carboxylic acid anion (CHEBI:29067)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","aromatic alcohol (CHEBI:33854)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","organic heterocyclic compound (CHEBI:24532)","hydroxy carboxylic acid (CHEBI:24669)","benzenoid aromatic compound (CHEBI:33836)","lipid (CHEBI:18059)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}