{"id":4788,"npaid":"NPA004788","original_name":"Aerucyclamide D","mol_formula":"C26H30N6O4S3","mol_weight":"586.7650","exact_mass":"586.1491","inchikey":"MLBROOJXUZKDHY-PKPICYNOSA-N","smiles":"C[C@@H]1[C@H]2C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=N2)O1)CC5=CC=CC=C5)CCSC","cluster_id":1021,"node_id":880,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H30N6O4S3/c1-14-21-24(35)27-11-20-28-18(12-38-20)22(33)29-16(8-9-37-2)26-31-19(13-39-26)23(34)30-17(25(32-21)36-14)10-15-6-4-3-5-7-15/h3-7,12,14,16-17,19,21H,8-11,13H2,1-2H3,(H,27,35)(H,29,33)(H,30,34)/t14-,16+,17+,19+,21+/m1/s1","m_plus_h":"587.1564","m_plus_na":"609.1383","origin_reference":{"doi":"10.1021/np800409z","pmid":18973386,"authors":"Portmann, Cyril; Blom, Judith F.; Kaiser, Marcel; Brun, Reto; Juettner, Friedrich; Gademann, Karl","title":"Isolation of aerucyclamides C and D and structure revision of microcyclamide 7806A: Heterocyclic ribosomal peptides from Microcystis aeruginosa PCC 7806 and their antiparasite evaluation","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"11","pages":"1891-1896"},"origin_organism":{"id":1595,"type":"Bacterium","genus":"Microcystis","species":"aeruginosa PCC 7806","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/np800409z","structure_smiles":"C[C@@H]1[C@H]2C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=N2)O1)CC5=CC=CC=C5)CCSC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008074"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CSCC[C@@H]1NC(=O)C2=CSC(CNC(=O)[C@H]3N=C(O[C@@H]3C)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CSC1=N3)=N2","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=MLBROOJXUZKDHY-PKPICYNOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["2-heteroaryl carboxamides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Azolines","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dialkylthioethers","Heteroaromatic compounds","Hydrocarbon derivatives","Imidoesters","Imidothioesters","Imidothiolactones","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","Organosulfur compounds","Oxacyclic compounds","Oxazolines","Peptides","Phenylpropanoids and polyketides","Propargyl-type 1,3-dipolar organic compounds","Secondary carboxylic acid amides","Sulfenyl compounds","Thiazolecarboxylic acids and derivatives","Thiazoles","Thiazolines","Thioethers"],"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 peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.","substituents":["Cyclic alpha peptide","Macrolactam","Alpha-amino acid or derivatives","2-heteroaryl carboxamide","Thiazolecarboxylic acid or derivatives","Monocyclic benzene moiety","Imidothiolactone","Benzenoid","Azole","Heteroaromatic compound","Oxazoline","Thiazole","Meta-thiazoline","Carboxamide group","Imido ester","Lactam","Secondary carboxylic acid amide","Dialkylthioether","Organoheterocyclic compound","Propargyl-type 1,3-dipolar organic compound","Azacycle","Sulfenyl compound","Thioether","Organic 1,3-dipolar compound","Oxacycle","Organic oxide","Organic oxygen compound","Hydrocarbon derivative","Organic nitrogen compound","Carbonyl group","Organonitrogen compound","Organooxygen compound","Organosulfur compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"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/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/C0002007","name":"Thiazolecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002007","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide 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/C0003885","name":"Imidothiolactones","chemont_id":"CHEMONTID:0003885","description":"Analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' =  organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000229","name":"Thiazolines","chemont_id":"CHEMONTID:0000229","description":"Heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000084","name":"Oxazolines","chemont_id":"CHEMONTID:0000084","description":"Organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/C0000499","name":"Imidoesters","chemont_id":"CHEMONTID:0000499","description":"Organic ester derivatives of imidic acid. They have the general structure ROC(CR')=NR\\\", where R=organyl group, R'-R\\\"= H or organyl group."},{"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/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":["azamacrocycle (CHEBI:52898)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","aromatic carboxylic acid (CHEBI:33859)","thiazoles (CHEBI:48901)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","benzenes (CHEBI:22712)","heterocyclic compound (CHEBI:5686)","organosulfur compound (CHEBI:33261)","oxazole (CHEBI:35790)","oxoacid derivative (CHEBI:33241)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","aliphatic sulfide (CHEBI:22327)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","amide (CHEBI:32988)","benzenoid aromatic compound (CHEBI:33836)","organic sulfide (CHEBI:16385)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","peptide (CHEBI:16670)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}