{"id":27514,"npaid":"NPA027514","original_name":"MC‐KynR","mol_formula":"C53H73N11O13","mol_weight":"1072.2310","exact_mass":"1071.5389","inchikey":"UGTOBXTXSTVUSN-UKFGIZBISA-N","smiles":"C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)C2=CC=CC=C2N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C","cluster_id":50,"node_id":46,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C53H73N11O13/c1-28(25-29(2)42(77-8)26-34-15-10-9-11-16-34)20-21-37-30(3)45(67)61-39(51(73)74)22-23-43(66)64(7)33(6)48(70)58-32(5)47(69)62-40(27-41(65)35-17-12-13-18-36(35)54)50(72)63-44(52(75)76)31(4)46(68)60-38(49(71)59-37)19-14-24-57-53(55)56/h9-13,15-18,20-21,25,29-32,37-40,42,44H,6,14,19,22-24,26-27,54H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,67)(H,62,69)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,42-,44+/m0/s1","m_plus_h":"1072.5462","m_plus_na":"1094.5281","origin_reference":{"doi":"10.3390/md11083025","pmid":null,"authors":"Puddick, J.; Prinsep, M.R.; Wood, S.A.; Miles, C.O.; Rise, F.; Cary, S.C.; Hamilton, D.P.; Wilkins, A.L.","title":"Structural Characterization of New Microcystins Containing Tryptophan and Oxidized Tryptophan Residues","journal":"Marine Drugs","year":2013,"volume":"11","issue":"8","pages":"3025-3045"},"origin_organism":{"id":9712,"type":"Bacterium","genus":"Microcystis","species":"sp. CAWBG11","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":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md11083025","structure_smiles":"C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)C2=CC=CC=C2N)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"[H]\\C(=C(\\[H])[C@]1([H])N=C(O)[C@]([H])(CCCNC(N)=N)N=C(O)[C@@]([H])(C)[C@@]([H])(N=C(O)[C@]([H])(CC(=O)C2=CC=CC=C2N)N=C(O)[C@@]([H])(C)N=C(O)C(=C)N(C)C(=O)CC[C@@]([H])(N=C(O)[C@@]1([H])C)C(O)=O)C(O)=O)\\C(\\C)=C(/[H])[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC","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=UGTOBXTXSTVUSN-UKFGIZBISA-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, delta) linked to each other through a peptide bond."},"ancestors":["Alcohols and polyols","Alkyl-phenylketones","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aniline and substituted anilines","Aryl alkyl ketones","Aryl ketones","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Carboximidamides","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Guanidines","Hybrid peptides","Hydrocarbon derivatives","Imines","Ketones","Lactams","Macrolactams","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","Peptidomimetics","Phenylketones","Phenylpropanoids and polyketides","Polyols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Tertiary carboxylic acid amides","Vinylogous amides"],"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":["Cyclic hybrid peptide","Alkyl-phenylketone","Macrolactam","Alpha-amino acid or derivatives","Phenylketone","Aniline or substituted anilines","Aryl alkyl ketone","Aryl ketone","Benzoyl","Benzenoid","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Vinylogous amide","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Amino acid","Lactam","Ketone","Guanidine","Carboxamide group","Amino acid or derivatives","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Polyol","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Imine","Carbonyl group","Amine","Aromatic heteromonocyclic 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/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004298","name":"Alkyl-phenylketones","chemont_id":"CHEMONTID:0004298","description":"Aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), 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/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000284","name":"Aniline and substituted anilines","chemont_id":"CHEMONTID:0000284","description":"Organic compounds containing an aminobenzene moiety."},{"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/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/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino 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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl 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/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/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["azamacrocycle (CHEBI:52898)","aromatic ketone (CHEBI:76224)","acetophenones (CHEBI:22187)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","anilines (CHEBI:22562)","dicarboxylic acid (CHEBI:35692)","enone (CHEBI:51689)","enamine (CHEBI:47989)","carboxamide (CHEBI:37622)","carboximidic acid (CHEBI:48378)","lactam (CHEBI:24995)","guanidines (CHEBI:24436)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","primary amine (CHEBI:32877)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","imine (CHEBI:24783)","organic molecule (CHEBI:72695)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","ketone (CHEBI:17087)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amine (CHEBI:32952)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Microcystins"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}