{"id":14963,"npaid":"NPA014963","original_name":"Cetoniacytone A","mol_formula":"C9H11NO5","mol_weight":"213.1890","exact_mass":"213.0637","inchikey":"JYYJQJKNUQRQSW-YIZRAAEISA-N","smiles":"CC(=O)NC1=CC(=O)[C@]2([C@@H]([C@H]1O)O2)CO","cluster_id":1903,"node_id":1532,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/t7-,8+,9-/m0/s1","m_plus_h":"214.0710","m_plus_na":"236.0529","origin_reference":{"doi":"10.7164/antibiotics.55.635","pmid":12243453,"authors":"SCHLÖRKE, OLIVER; KRASTEL, PHILIPP; MÜLLER, ILKA; USÓN, ISABEL; DETTNER, KONRAD; ZEECK, AXEL","title":"Structure and Biosynthesis of Cetoniacytone A, a Cytotoxic Aminocarba Sugar Produced by an Endosymbiontic Actinomyces","journal":"Journal of Antibiotics","year":2002,"volume":"55","issue":"7","pages":"635-642"},"origin_organism":{"id":4680,"type":"Bacterium","genus":"Actinomyces","species":"sp. strain Lu 9419","taxon":{"id":245,"name":"Actinomyces","rank":"genus","taxon_db":"lpsn","external_id":"515038","ncbi_id":1654,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":243,"name":"Actinomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":2037},{"id":244,"name":"Actinomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2049}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.55.635","structure_smiles":"CC(=O)NC1=CC(=O)[C@]2([C@@H]([C@H]1O)O2)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000283"},{"external_db_name":"npmrd","external_db_code":"NP0004330"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"CC(=O)NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O","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=JYYJQJKNUQRQSW-YIZRAAEISA-N","subclass":{"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."},"ancestors":["Acetamides","Alcohols and polyols","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Epoxides","Ethers","Hydrocarbon derivatives","Ketones","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 alcohols","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as cyclohexenones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:84360","annotations":["tertiary alcohol","epoxide","enone","primary alcohol","oxabicycloalkane","acetamide","cyclohexenones"]}],"predicted_chebi_terms":["enone (CHEBI:51689)","enamine (CHEBI:47989)","acetamides (CHEBI:22160)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclohexenones (CHEBI:48953)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Carbohydrates"],"superclass_results":[]}}