{"id":28958,"npaid":"NPA028958","original_name":"Aerucyclamide DSO2","mol_formula":"C26H30N6O6S3","mol_weight":"618.7630","exact_mass":"618.1389","inchikey":"ORVAOHBOGFNWLU-UHFFFAOYSA-N","smiles":"CC1OC2=NC1C(=O)NCC1=NC(=CS1)C(=O)NC(CCS(C)(=O)=O)C1=NC(CS1)C(=O)NC2CC1=CC=CC=C1","cluster_id":1021,"node_id":880,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H30N6O6S3/c1-14-21-24(35)27-11-20-28-18(12-39-20)22(33)29-16(8-9-41(2,36)37)26-31-19(13-40-26)23(34)30-17(25(32-21)38-14)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)","m_plus_h":"619.1462","m_plus_na":"641.1281","origin_reference":{"doi":"10.1021/acs.est.9b07334","pmid":32302105,"authors":"Natumi R; Janssen EM","title":"Cyanopeptide Co-Production Dynamics beyond Mirocystins and Effects of Growth Stages and Nutrient Availability.","journal":"Environmental Science & Technology","year":2020,"volume":"54","issue":"10","pages":"6063-6072"},"origin_organism":{"id":9569,"type":"Bacterium","genus":"Unknown","species":"sp.","taxon":{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.est.9b07334","structure_smiles":"CC1OC2=NC1C(=O)NCC1=NC(=CS1)C(=O)NC(CCS(C)(=O)=O)C1=NC(CS1)C(=O)NC2CC1=CC=CC=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021075"}],"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":"CC1OC2=NC1C(O)=NCC1=NC(=CS1)C(O)=NC(CCS(C)(=O)=O)C1=NC(CS1)C(O)=NC2CC1=CC=CC=C1","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=ORVAOHBOGFNWLU-UHFFFAOYSA-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":["Alcohols and polyols","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Azolines","Benzene and substituted derivatives","Benzenoids","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Heteroaromatic compounds","Hydrocarbon derivatives","Imidoesters","Imidothioesters","Imidothiolactones","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","Polyols","Propargyl-type 1,3-dipolar organic compounds","Sulfones","Sulfonyls","Thiazoles","Thiazolines"],"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","Imidothiolactone","Benzenoid","Monocyclic benzene moiety","Heteroaromatic compound","Cyclic carboximidic acid","Meta-thiazoline","Thiazole","Sulfonyl","Sulfone","Oxazoline","Azole","Imido ester","Oxacycle","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Polyol","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen 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/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/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/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/C0000095","name":"Thiazoles","chemont_id":"CHEMONTID:0000095","description":"Heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000505","name":"Sulfones","chemont_id":"CHEMONTID:0000505","description":"Compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two 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/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"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/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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl 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/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/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."},{"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":["heterocyclic compound (CHEBI:5686)","organonitrogen compound (CHEBI:35352)","organosulfur compound (CHEBI:33261)","benzenes (CHEBI:22712)","thiazoles (CHEBI:48901)","sulfone (CHEBI:35850)","oxazole (CHEBI:35790)","organic aromatic compound (CHEBI:33659)","carboximidic acid (CHEBI:48378)","oxoacid derivative (CHEBI:33241)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}