{"id":20384,"npaid":"NPA020384","original_name":"Anatoxin A","mol_formula":"C10H15NO","mol_weight":"165.2360","exact_mass":"165.1154","inchikey":"SGNXVBOIDPPRJJ-PEHGTWAWSA-N","smiles":"CC(=O)C1=CCC[C@H]2CCC1N2","cluster_id":6428,"node_id":4443,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10?/m0/s1","m_plus_h":"166.1227","m_plus_na":"188.1046","origin_reference":{"doi":"10.1139/v77-189","pmid":null,"authors":"Devlin, JP; Edwards, OE; Gorham, PR; Hunter, NR; Pike, RK; Stavric, B","title":"Anatoxin-a, a toxic alkaloid from Anabaena flos-aquae NRC-44h","journal":"Canadian Journal of Chemistry","year":1977,"volume":"55","issue":"8","pages":"1367-1371"},"origin_organism":{"id":5781,"type":"Bacterium","genus":"Anabaena","species":"flos-aquae (Lyngb.) de Bréb.","taxon":{"id":421,"name":"Anabaena","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1163,"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":420,"name":"Aphanizomenonaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892259}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1139/v77-189","structure_smiles":"CC(=O)C1=CCC[C@H]2CCC1N2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000017"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00011428605%Anatoxin A%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012474558%Anatoxin-a%3"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001465","name":"Anatoxins","chemont_id":"CHEMONTID:0001465","description":"Organic compounds containing or derived from anatoxin, homoanatoxin or other analogues. Anatoxins constitute a class of potent neurotoxic alkaloids."},"smiles":"CC(=O)C1=CCCC2CCC1N2","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=SGNXVBOIDPPRJJ-UHFFFAOYSA-N","subclass":null,"ancestors":["Alkaloids and derivatives","Amines","Anatoxins","Azacyclic compounds","Azepines","Beta-amino ketones","Carbonyl compounds","Chemical entities","Dialkylamines","Hydrocarbon derivatives","Ketones","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyrrolidines","Secondary amines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000279","name":"Alkaloids and derivatives","chemont_id":"CHEMONTID:0000279","description":"Naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus."},"description":"This compound belongs to the class of organic compounds known as anatoxins. These are organic compounds containing or derived from anatoxin, homoanatoxin or other analogues. Anatoxins constitute a class of potent neurotoxic alkaloids.","substituents":["Anatoxin skeleton","Azepine","Beta-aminoketone","Pyrrolidine","Ketone","Secondary aliphatic amine","Secondary amine","Organoheterocyclic compound","Azacycle","Organooxygen compound","Organonitrogen compound","Organic oxide","Carbonyl group","Organopnictogen compound","Hydrocarbon derivative","Amine","Organic nitrogen compound","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001465","name":"Anatoxins","chemont_id":"CHEMONTID:0001465","description":"Organic compounds containing or derived from anatoxin, homoanatoxin or other analogues. Anatoxins constitute a class of potent neurotoxic alkaloids."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000069","name":"Azepines","chemont_id":"CHEMONTID:0000069","description":"Organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000280","name":"Beta-amino ketones","chemont_id":"CHEMONTID:0000280","description":"Ketones containing a carboxylic acid, and an amine group attached to the beta carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/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":"Aliphatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:2706","annotations":["tropane alkaloid"]},{"source":"KEGG","source_id":"C10841","annotations":["Tropane alkaloids","Anatoxins"]}],"predicted_chebi_terms":["azepine (CHEBI:48105)","organic amino compound (CHEBI:50047)","ketone (CHEBI:17087)","pyrrolidines (CHEBI:38260)","secondary amino compound (CHEBI:50995)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","tropane alkaloid (CHEBI:37332)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","alkaloid (CHEBI:22315)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tropane alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}