{"id":1136,"npaid":"NPA001136","original_name":"Oscillapeptin F","mol_formula":"C53H79N9O18S","mol_weight":"1162.3270","exact_mass":"1161.5264","inchikey":"GZNGQAWLMAYAIL-FYOSJJOPSA-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=CC=C3)C)[C@@H](C)CC)O)NCCCC[C@H](C(=O)O)N)NC(=O)[C@@H](CCC4=CC=C(C=C4)O)NC(=O)[C@@H](COS(=O)(=O)O)OC)C","cluster_id":26,"node_id":25,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C53H79N9O18S/c1-8-29(3)41-53(74)80-31(5)42(59-45(65)36(23-20-32-18-21-34(63)22-19-32)56-47(67)39(78-7)28-79-81(75,76)77)48(68)60-44(55-26-14-13-17-35(54)52(72)73)49(69)57-37-24-25-40(64)62(50(37)70)43(30(4)9-2)51(71)61(6)38(46(66)58-41)27-33-15-11-10-12-16-33/h10-12,15-16,18-19,21-22,29-31,35-44,55,63-64H,8-9,13-14,17,20,23-28,54H2,1-7H3,(H,56,67)(H,57,69)(H,58,66)(H,59,65)(H,60,68)(H,72,73)(H,75,76,77)/t29-,30-,31+,35+,36+,37-,38-,39+,40+,41-,42-,43-,44+/m0/s1","m_plus_h":"1162.5337","m_plus_na":"1184.5156","origin_reference":{"doi":"10.1016/s0040-4020(99)00341-5","pmid":null,"authors":"Itou, Yusai; Ishida, Keishi; Shin, Hee Jae; Murakami, Masahiro","title":"Oscillapeptins A to F, serine protease inhibitors from the three strains of Oscillatoria agardhii","journal":"Tetrahedron","year":1999,"volume":"55","issue":"22","pages":"6871-6882"},"origin_organism":{"id":497,"type":"Bacterium","genus":"Oscillatoria","species":"agardhii","taxon":{"id":481,"name":"Oscillatoria","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1158,"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":"10.1016/s0040-4020(99)00341-5","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=CC=C3)C)[C@@H](C)CC)O)NCCCC[C@H](C(=O)O)N)NC(=O)[C@@H](CCC4=CC=C(C=C4)O)NC(=O)[C@@H](COS(=O)(=O)O)OC)C","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@@](N)(CCCCN[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(CCC2=CC=C(O)C=C2)N=C(O)[C@@]([H])(COS(O)(=O)=O)OC)[C@@]([H])(C)OC(=O)[C@@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N(C)C(=O)[C@@]([H])(N2C(=O)[C@]([H])(CC[C@@]2([H])O)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)CC)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=GZNGQAWLMAYAIL-FYOSJJOPSA-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 esters","Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic depsipeptides","D-alpha-amino acids","Delta lactams","Depsipeptides","Dialkyl ethers","Dialkylamines","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acids and conjugates","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Medium-chain fatty acids","Monoalkylamines","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","Phenols","Phenylpropanoids and polyketides","Piperidines","Piperidinones","Polyols","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Secondary amines","Sulfated fatty acids","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. 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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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["azamacrocycle (CHEBI:52898)","alpha-amino acid ester (CHEBI:46874)","alkyl sulfate (CHEBI:29281)","fatty acid derivative (CHEBI:61697)","D-alpha-amino acid (CHEBI:16733)","medium-chain fatty acid (CHEBI:59554)","piperidones (CHEBI:48589)","hydroxy fatty acid (CHEBI:24654)","heterocyclic fatty acid (CHEBI:48847)","delta-lactam (CHEBI:77727)","phenols (CHEBI:33853)","sulfuric ester (CHEBI:26819)","dicarboxylic acid (CHEBI:35692)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","carboximidic acid (CHEBI:48378)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","amino acid (CHEBI:33709)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","secondary amino compound (CHEBI:50995)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","amino alcohol (CHEBI:22478)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","alpha-amino acid (CHEBI:33704)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","lactam (CHEBI:24995)","benzenoid aromatic compound (CHEBI:33836)","sulfuric acid derivative (CHEBI:37826)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","primary amine (CHEBI:32877)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty Acids and Conjugates (FA01)","Hydroxy fatty acids (FA0105)","Heterocyclic fatty acids (FA0115)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Cyanopeptolins","Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}