{"id":27404,"npaid":"NPA027404","original_name":"Cyanopeptolin 1138","mol_formula":"C55H75N7O17S","mol_weight":"1138.3040","exact_mass":"1137.4940","inchikey":"IPSPUQFSLMOERD-UHFFFAOYSA-N","smiles":"CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)CC)N2C(=O)C(CCC2O)NC(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(COS(=O)(=O)O)OC)C(C)OC1=O","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76)","m_plus_h":"1138.5013","m_plus_na":"1160.4832","origin_reference":{"doi":"10.1128/AEM.01475-07","pmid":17921284,"authors":"Rounge TB; Rohrlack T; Tooming-Klunderud A; Kristensen T; Jakobsen KS","title":"Comparison of cyanopeptolin genes in Planktothrix, Microcystis, and Anabaena strains: evidence for independent evolution within each genus.","journal":"Applied and Environmental Microbiology","year":2007,"volume":"73","issue":"22","pages":"7322-7330"},"origin_organism":{"id":9700,"type":"Bacterium","genus":"Planktothrix","species":"sp. NIVA CYA 116","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":"10.1128/AEM.01475-07","structure_smiles":"CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)CC)N2C(=O)C(CCC2O)NC(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CCC2=CC=C(O)C=C2)NC(=O)C(COS(=O)(=O)O)OC)C(C)OC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007348"}],"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":"CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCc3ccc(O)cc3)NC(=O)C(NC(=O)C(CCc3ccc(O)cc3)NC(=O)C(COS(O)(=O)=O)OC)C(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=IPSPUQFSLMOERD-UHFFFAOYSA-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","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","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Delta lactams","Depsipeptides","Dialkyl ethers","Ethers","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolide lactams","Monocarboxylic acids and derivatives","Monosaccharides","N-acyl amines","N-acyl-alpha amino acids and derivatives","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","Phenols","Phenylpropanoids and polyketides","Piperidines","Piperidinones","Secondary carboxylic acid amides","Sulfuric acid esters","Sulfuric acid monoesters","Tertiary carboxylic acid 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 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. The residues are commonly but not necessarily regularly alternating.","substituents":["Cyclic depsipeptide","Macrolide lactam","Alpha-amino acid ester","Macrolactam","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Delta-lactam","1-hydroxy-2-unsubstituted benzenoid","Phenol","Piperidinone","Monocyclic benzene moiety","Fatty amide","Fatty acyl","Monosaccharide","N-acyl-amine","Benzenoid","Piperidine","Sulfuric acid ester","Sulfuric acid monoester","Sulfate-ester","Alkyl sulfate","Tertiary carboxylic acid amide","Organic sulfuric acid or derivatives","Carboxylic acid ester","Lactone","Lactam","Carboxamide group","Secondary carboxylic acid amide","Alkanolamine","Oxacycle","Monocarboxylic acid or derivatives","Organoheterocyclic compound","Carboxylic acid derivative","Ether","Dialkyl ether","Azacycle","Hydrocarbon derivative","Organooxygen compound","Organic oxygen compound","Carbonyl group","Organonitrogen compound","Organic nitrogen compound","Organopnictogen compound","Organic oxide","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001994","name":"Cyclic depsipeptides","chemont_id":"CHEMONTID:0001994","description":"Natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating."},"intermediate_nodes":[],"alternative_parents":[{"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/C0000394","name":"Alpha amino acid esters","chemont_id":"CHEMONTID:0000394","description":"Ester derivatives of alpha amino acids."},{"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/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/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/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/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/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/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. Monosaccharides have the general formula CnH2nOn."},{"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/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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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/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/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/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/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["lactam (CHEBI:24995)","macrolide (CHEBI:25106)","alpha-amino acid ester (CHEBI:46874)","azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","phenols (CHEBI:33853)","piperidones (CHEBI:48589)","delta-lactam (CHEBI:77727)","alkyl sulfate (CHEBI:29281)","sulfuric ester (CHEBI:26819)","benzenes (CHEBI:22712)","monosaccharide (CHEBI:35381)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","ether (CHEBI:25698)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","amino alcohol (CHEBI:22478)","organic molecule (CHEBI:72695)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","sulfuric acid derivative (CHEBI:37826)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyanopeptolins","Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}