{"id":1091,"npaid":"NPA001091","original_name":"5-Hydroxy-2,3-dimethylcyclopent-2-enone","mol_formula":"C7H10O2","mol_weight":"126.1550","exact_mass":"126.0681","inchikey":"GOTCNQYWFYTGJN-LURJTMIESA-N","smiles":"CC1=C(C(=O)[C@H](C1)O)C","cluster_id":748,"node_id":613,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h6,8H,3H2,1-2H3/t6-/m0/s1","m_plus_h":"127.0754","m_plus_na":"149.0573","origin_reference":{"doi":"10.7164/antibiotics.54.679","pmid":11592504,"authors":"WEIDLER, MARCUS; RETHER, JAN; ANKE, TIMM; ERKEL, GERHARD; STERNER, OLOV","title":"New Bioactive Cyclopentenone Derivatives as Inhibitors of the IL-6 Dependent Signal Transduction","journal":"Journal of Antibiotics","year":2001,"volume":"54","issue":"8","pages":"679-681"},"origin_organism":{"id":850,"type":"Fungus","genus":"Ascomyces","species":"sp. strain A23-98","taxon":{"id":1303,"name":"Ascomyces","rank":"genus","taxon_db":"mycobank","external_id":"364","ncbi_id":null,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1300,"name":"Taphrinomycetes","rank":"class","taxon_db":"mycobank","external_id":"90366","ncbi_id":147555},{"id":1301,"name":"Taphrinales","rank":"order","taxon_db":"mycobank","external_id":"90501","ncbi_id":5008},{"id":1302,"name":"Taphrinaceae","rank":"family","taxon_db":"mycobank","external_id":"81450","ncbi_id":5009}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.54.679","structure_smiles":"CC1=C(C(=O)[C@H](C1)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003888"}],"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":"CC1=C(C)C(=O)[C@@H](O)C1","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=GOTCNQYWFYTGJN-LURJTMIESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000129","name":"Alcohols and polyols","chemont_id":"CHEMONTID:0000129","description":"Organic compounds in which at least one hydroxyl functional group (-OH) is bound to a carbon atom, usually connected to other carbon or hydrogen atoms."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols"],"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 secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).","substituents":["Cyclic ketone","Secondary alcohol","Ketone","Organic oxide","Hydrocarbon derivative","Carbonyl group","Aliphatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003487","name":"Cyclic ketones","chemont_id":"CHEMONTID:0003487","description":"Organic compounds containing a ketone that is conjugated to a cyclic moiety."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic ketone (CHEBI:3992)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","secondary alcohol (CHEBI:35681)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}