{"id":7570,"npaid":"NPA007570","original_name":"Oscillapeptin J","mol_formula":"C47H68N10O18S","mol_weight":"1093.1800","exact_mass":"1092.4434","inchikey":"TYSLVBJOPFOBFU-KHIPEBSYSA-N","smiles":"CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)[C@@H](C)O)O)CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](COS(=O)(=O)O)O)C","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C47H68N10O18S/c1-6-23(2)36-46(70)75-25(4)37(55-40(64)32(20-26-9-13-28(59)14-10-26)53-42(66)34(61)22-74-76(71,72)73)43(67)51-30(8-7-19-50-47(48)49)39(63)52-31-17-18-35(62)57(44(31)68)38(24(3)58)45(69)56(5)33(41(65)54-36)21-27-11-15-29(60)16-12-27/h9-16,23-25,30-38,58-62H,6-8,17-22H2,1-5H3,(H,51,67)(H,52,63)(H,53,66)(H,54,65)(H,55,64)(H4,48,49,50)(H,71,72,73)/t23-,24-,25-,30+,31+,32+,33+,34-,35-,36+,37+,38+/m1/s1","m_plus_h":"1093.4507","m_plus_na":"1115.4326","origin_reference":{"doi":"10.1021/np020397f","pmid":12662108,"authors":"Blom, Judith F.; Bister, Bojan; Bischoff, Daniel; Nicholson, Graeme; Jung, Guenther; Suessmuth, Roderich D.; Juettner, Friedrich","title":"Oscillapeptin J, a new grazer toxin of the freshwater cyanobacterium Planktothrix rubescens","journal":"Journal of Natural Products","year":2003,"volume":"66","issue":"3","pages":"431-434"},"origin_organism":{"id":1857,"type":"Bacterium","genus":"Planktothrix","species":"rubescens","taxon":{"id":482,"name":"Planktothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":54304,"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":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np020397f","structure_smiles":"CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)[C@@H](C)O)O)CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](COS(=O)(=O)O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004561"}],"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":"CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](O)COS(O)(=O)=O)[C@@H](C)OC1=O)C2=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=TYSLVBJOPFOBFU-KHIPEBSYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001961","name":"Depsipeptides","chemont_id":"CHEMONTID:0001961","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkanolamines","Alkyl sulfates","Alpha amino acid amides","Alpha amino acid esters","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Delta lactams","Depsipeptides","Fatty Acyls","Fatty amides","Guanidines","Hydrocarbon derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolide lactams","Monocarboxylic acids and derivatives","Monosaccharides","N-acyl-alpha amino acids and derivatives","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoids and polyketides","Piperidines","Piperidinones","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Secondary carboxylic acid amides","Sulfuric acid esters","Sulfuric acid monoesters","Tertiary carboxylic acid amides","Tyrosine 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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. 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The residues are commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004319","name":"Tyrosine and derivatives","chemont_id":"CHEMONTID:0004319","description":"Compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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/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/C0001900","name":"Macrolide lactams","chemont_id":"CHEMONTID:0001900","description":"Cyclic polyketides containing  both a cyclic amide and a cyclic ester group."},{"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/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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"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/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"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/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/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003456","name":"Alkyl sulfates","chemont_id":"CHEMONTID:0003456","description":"Organic compounds containing a sulfate group that carries an alkyl group through an ether group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. 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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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","lactam (CHEBI:24995)","macrolide (CHEBI:25106)","azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","alpha-amino acid ester (CHEBI:46874)","amino acid amide (CHEBI:22475)","amphetamines (CHEBI:35338)","piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","phenols (CHEBI:33853)","sulfuric ester (CHEBI:26819)","alkyl sulfate (CHEBI:29281)","fatty amide (CHEBI:29348)","monosaccharide (CHEBI:35381)","carboxamide (CHEBI:37622)","guanidines (CHEBI:24436)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","amino alcohol (CHEBI:22478)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organonitrogen heterocyclic compound (CHEBI:38101)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","sulfuric acid derivative (CHEBI:37826)","lipid (CHEBI:18059)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amine (CHEBI:32952)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyanopeptolins","Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}