{"id":33237,"npaid":"NPA033237","original_name":"Aetokthonotoxin","mol_formula":"C17H6Br5N3","mol_weight":"651.7760","exact_mass":"646.6479","inchikey":"JXJDQKCOJBAPQM-UHFFFAOYSA-N","smiles":"N#CC1=C(N2C(Br)=C(Br)C3=C2C=CC(Br)=C3)[NH]C2=C1C=C(Br)C=C2Br","cluster_id":9581,"node_id":6408,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H6Br5N3/c18-7-1-2-13-10(3-7)14(21)16(22)25(13)17-11(6-23)9-4-8(19)5-12(20)15(9)24-17/h1-5,24H","m_plus_h":"647.6552","m_plus_na":"669.6371","origin_reference":{"doi":"10.1126/science.aax9050","pmid":33766860,"authors":"Breinlinger, Steffen; Phillips, Tabitha J.; Haram, Brigette N.; Mareš, Jan; Martínez Yerena, José A.; Hrouzek, Pavel; Sobotka, Roman; Henderson, W. Matthew; Schmieder, Peter; Williams, Susan M.; Lauderdale, James D.; Wilde, H. Dayton; Gerrin, Wesley; Kust, Andreja; Washington, John W.; Wagner, Christoph; Geier, Benedikt; Liebeke, Manuel; Enke, Heike; Niedermeyer, Timo H.J.; Wilde, Susan B.","title":"Hunting the eagle killer: A cyanobacterial neurotoxin causes vacuolar myelinopathy","journal":"Science","year":2021,"volume":"371","issue":"6536","pages":"None"},"origin_organism":{"id":10743,"type":"Bacterium","genus":"Aetokthonos","species":"hydrillicola","taxon":{"id":1933,"name":"Aetokthonos","rank":"genus","taxon_db":"lpsn","external_id":"6312","ncbi_id":null,"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":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":435,"name":"Hapalosiphonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892263}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1126/science.aax9050","structure_smiles":"N#CC1=C(N2C(Br)=C(Br)C3=C2C=CC(Br)=C3)[NH]C2=C1C=C(Br)C=C2Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002368"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006718050%Aetokthonotoxin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006718051%Aetokthonotoxin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006718052%Aetokthonotoxin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006718053%Aetokthonotoxin%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006718054%Aetokthonotoxin%3"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"smiles":"Brc1c(Br)c2cc(Br)ccc2n1-c1[nH]c2c(Br)cc(Br)cc2c1C#N","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=JXJDQKCOJBAPQM-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},"ancestors":["Azacyclic compounds","Benzenoids","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Nitriles","Organic compounds","Organic cyanides","Organic nitrogen compounds","Organobromides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as indoles. 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