{"id":24729,"npaid":"NPA024729","original_name":"Ibotenic acid","mol_formula":"C5H6N2O4","mol_weight":"158.1130","exact_mass":"158.0328","inchikey":"IRJCBFDCFXCWGO-UHFFFAOYSA-N","smiles":"C1=C(ONC1=O)C(C(=O)O)N","cluster_id":7543,"node_id":5160,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)","m_plus_h":"159.0401","m_plus_na":"181.0220","origin_reference":{"doi":"10.1002/hlca.19650480428","pmid":14321964,"authors":"GOOD R; MUELLER GF; EUGSTER CH","title":"ISOLATION AND CHARACTERIZATION OF PREMUSCIMOL AND MUSCAZONE FROM AMANITA MUSCARIA","journal":"Helvetica Chimica Acta","year":1965,"volume":"48","issue":"4","pages":"927-930"},"origin_organism":{"id":8707,"type":"Fungus","genus":"Amanita","species":"muscaria","taxon":{"id":1391,"name":"Amanita","rank":"genus","taxon_db":"mycobank","external_id":"17045","ncbi_id":41955,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1390,"name":"Amanitaceae","rank":"family","taxon_db":"mycobank","external_id":"817322","ncbi_id":41954}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/hlca.19650480428","structure_smiles":"C1=C(ONC1=O)C(C(=O)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004872"}],"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":"NC(C(O)=O)C1=CC(O)=NO1","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=IRJCBFDCFXCWGO-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":["Alpha amino acids","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aralkylamines","Azacyclic compounds","Azoles","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Isoxazoles","Monoalkylamines","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","Oxacyclic compounds","Primary 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 alpha amino acids. 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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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:5854","annotations":["non-proteinogenic alpha-amino acid"]},{"source":"KEGG","source_id":"C10600","annotations":["Mushroom toxins"]}],"predicted_chebi_terms":["aralkylamine (CHEBI:18000)","isoxazoles (CHEBI:55373)","organic aromatic compound (CHEBI:33659)","amino acid (CHEBI:33709)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","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)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","alpha-amino acid (CHEBI:33704)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","oxygen molecular entity (CHEBI:25806)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Aminoacids"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}