{"id":14528,"npaid":"NPA014528","original_name":"11-Carboxyl anatoxin A","mol_formula":"C12H17NO3","mol_weight":"223.2720","exact_mass":"223.1208","inchikey":"WYNQRSDHALABAA-PSASIEDQSA-N","smiles":"C1CC=C([C@H]2CC[C@@H](C1)N2)C(=O)CC(=O)O","cluster_id":5173,"node_id":3706,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H17NO3/c14-11(7-12(15)16)9-4-2-1-3-8-5-6-10(9)13-8/h4,8,10,13H,1-3,5-7H2,(H,15,16)/t8-,10-/m1/s1","m_plus_h":"224.1281","m_plus_na":"246.1100","origin_reference":{"doi":"10.1021/es061983o","pmid":17310714,"authors":"Selwood, Andrew I.; Holland, Patrick T.; Wood, Susanna A.; Smith, Kirsty F.; McNabb, Paul S.","title":"Production of Anatoxin-a and a Novel Biosynthetic Precursor by the Cyanobacterium Aphanizomenon issatschenkoi","journal":"Environmental Science & Technology","year":2007,"volume":"41","issue":"2","pages":"506-510"},"origin_organism":{"id":4826,"type":"Bacterium","genus":"Aphanizomenon","species":"issatschenko","taxon":{"id":422,"name":"Aphanizomenon","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1175,"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":"10.1021/es061983o","structure_smiles":"C1CC=C([C@H]2CC[C@@H](C1)N2)C(=O)CC(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006911"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000389","name":"Keto acids and derivatives","chemont_id":"CHEMONTID:0000389","description":"Organic compounds containing a ketone group and a carboxylic acid group."},"smiles":"OC(=O)CC(=O)C1=CCCC[C@@H]2CC[C@H]1N2","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=WYNQRSDHALABAA-PSASIEDQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001114","name":"Beta-keto acids and derivatives","chemont_id":"CHEMONTID:0001114","description":"Organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom."},"ancestors":["1,3-dicarbonyl compounds","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Beta-amino ketones","Beta-hydroxy ketones","Beta-keto acids and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Hydrocarbon derivatives","Keto acids and derivatives","Ketones","Monocarboxylic 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","Pyrrolidines","Secondary amines"],"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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.","substituents":["Beta-keto acid","Beta-aminoketone","Beta-hydroxy ketone","1,3-dicarbonyl compound","Pyrrolidine","Amino acid or derivatives","Amino acid","Ketone","Carboxylic acid derivative","Azacycle","Organoheterocyclic compound","Secondary amine","Carboxylic acid","Secondary aliphatic amine","Monocarboxylic acid or derivatives","Amine","Organonitrogen compound","Organooxygen compound","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organopnictogen compound","Organic oxygen compound","Organic nitrogen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001114","name":"Beta-keto acids and derivatives","chemont_id":"CHEMONTID:0001114","description":"Organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002913","name":"Beta-hydroxy ketones","chemont_id":"CHEMONTID:0002913","description":"Ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group."},{"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/C0000133","name":"1,3-dicarbonyl compounds","chemont_id":"CHEMONTID:0000133","description":"Carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any 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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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":[],"predicted_chebi_terms":["beta-hydroxy ketone (CHEBI:55380)","organic amino compound (CHEBI:50047)","ketone (CHEBI:17087)","carbonyl compound (CHEBI:36586)","pyrrolidines (CHEBI:38260)","amino acid (CHEBI:33709)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","oxo carboxylic acid (CHEBI:25754)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tropane alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}