{"id":27312,"npaid":"NPA027312","original_name":"Microviridin","mol_formula":"C85H100N16O24","mol_weight":"1729.8230","exact_mass":"1728.7096","inchikey":"GZWAMQUNOCFCLH-IPFDCVSDSA-N","smiles":"CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)N[C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]2CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)O)NC(=O)[C@@H]3CCC(=O)OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC4=CC=C(O)C=C4)NC2=O)C(=O)N[C@@H](CC(=O)O[C@@H]1C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N3","cluster_id":2347,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C85H100N16O24/c1-45-73(100-70(108)43-88-69(107)42-89-74(111)60(90-46(2)102)36-48-17-23-52(103)24-18-48)83(120)96-61(35-47-11-4-3-5-12-47)78(115)91-57-15-8-9-33-86-68(106)31-29-58(77(114)98-65(85(122)123)38-50-21-27-54(105)28-22-50)92-76(113)59-30-32-71(109)124-44-66(99-82(119)67-16-10-34-101(67)84(121)64(97-75(57)112)37-49-19-25-53(104)26-20-49)81(118)95-63(40-72(110)125-45)80(117)94-62(79(116)93-59)39-51-41-87-56-14-7-6-13-55(51)56/h3-7,11-14,17-28,41,45,57-67,73,87,103-105H,8-10,15-16,29-40,42-44H2,1-2H3,(H,86,106)(H,88,107)(H,89,111)(H,90,102)(H,91,115)(H,92,113)(H,93,116)(H,94,117)(H,95,118)(H,96,120)(H,97,112)(H,98,114)(H,99,119)(H,100,108)(H,122,123)/t45-,57+,58+,59+,60+,61+,62+,63+,64-,65+,66+,67+,73+/m1/s1","m_plus_h":"1729.7169","m_plus_na":"1751.6988","origin_reference":{"doi":"10.1021/ja00178a060","pmid":null,"authors":"Ishitsuka M; Kusumi T; Kakisawa H; Kaya K; Watanabe M","title":"Microviridin. A novel tricyclic depsipeptide from the toxic cyanobacterium Microcystis viridis","journal":"Journal of the American Chemical Society","year":1990,"volume":"112","issue":"22","pages":"8180-8182"},"origin_organism":{"id":3906,"type":"Bacterium","genus":"Microcystis","species":"viridis","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":"10.1021/ja00178a060","structure_smiles":"CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)NCC(=O)N[C@@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]2CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)O)NC(=O)[C@@H]3CCC(=O)OC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC4=CC=C(O)C=C4)NC2=O)C(=O)N[C@@H](CC(=O)O[C@@H]1C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N3","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":"CC1OC(=O)CC2NC(=O)C3COC(=O)CCC(NC(=O)C(Cc4c[nH]c5ccccc45)NC2=O)C(=O)NC(CCC(=O)NCCCCC(NC(=O)C(Cc2ccccc2)NC(=O)C1NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(C)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N3)C(=O)NC(Cc1ccc(O)cc1)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=GZWAMQUNOCFCLH-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","3-alkylindoles","Acetamides","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic depsipeptides","Depsipeptides","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Macrolactams","Macrolides and analogues","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptidomimetics","Phenethylamines","Phenols","Phenylalanine and derivatives","Phenylpropanoic acids","Phenylpropanoids and polyketides","Pyrroles","Pyrrolidines","Secondary carboxylic acid amides","Substituted pyrroles","Tertiary carboxylic acid amides","Tricarboxylic acids and derivatives","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. 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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/C0000147","name":"Macrolides and analogues","chemont_id":"CHEMONTID:0000147","description":"Organic compounds containing a lactone ring of at least twelve members."},{"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/C0002551","name":"Phenylpropanoic acids","chemont_id":"CHEMONTID:0002551","description":"Compounds with a structure containing a benzene ring conjugated to 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["tyrosine derivative (CHEBI:62761)","phenylalanine derivative (CHEBI:25985)","azamacrocycle (CHEBI:52898)","macrolide (CHEBI:25106)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","amphetamines (CHEBI:35338)","indoles (CHEBI:24828)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","fatty amide (CHEBI:29348)","pyrroles (CHEBI:26455)","pyrrolidines (CHEBI:38260)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","acetamides (CHEBI:22160)","lactone (CHEBI:25000)","lactam (CHEBI:24995)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid anion (CHEBI:29067)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","cyclodepsipeptide (CHEBI:35213)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)","depsipeptide (CHEBI:23643)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Macrolides and lactone polyketides (PK04)","Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}