{"id":19251,"npaid":"NPA019251","original_name":"Vibralactone I","mol_formula":"C12H20O3","mol_weight":"212.2890","exact_mass":"212.1412","inchikey":"RIQBPOOLFXBSPM-HBNTYKKESA-N","smiles":"CC(=CC[C@H]1C[C@@H]([C@H](C1=O)CO)CO)C","cluster_id":6213,"node_id":4323,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H20O3/c1-8(2)3-4-9-5-10(6-13)11(7-14)12(9)15/h3,9-11,13-14H,4-7H2,1-2H3/t9-,10+,11+/m0/s1","m_plus_h":"213.1485","m_plus_na":"235.1304","origin_reference":{"doi":"10.1080/10286020.2011.636037","pmid":22296151,"authors":"Wang, Gang-Qiang; Wei, Kun; Feng, Tao; Li, Zheng-Hui; Zhang, Lin; Wang, Qiu-An; Liu, Ji-Kai","title":"Vibralactones G-J from cultures of the basidiomycete Boreostereum vibrans","journal":"Journal of Asian Natural Products Research","year":2012,"volume":"14","issue":"2","pages":"115-120"},"origin_organism":{"id":2728,"type":"Fungus","genus":"Boreostereum","species":"vibrans","taxon":{"id":1614,"name":"Boreostereum","rank":"genus","taxon_db":"mycobank","external_id":"17180","ncbi_id":103379,"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":1612,"name":"Gloeophyllales","rank":"order","taxon_db":"mycobank","external_id":"501300","ncbi_id":452339},{"id":1613,"name":"Gloeophyllaceae","rank":"family","taxon_db":"mycobank","external_id":"81777","ncbi_id":452340}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2011.636037","structure_smiles":"CC(=CC[C@H]1C[C@@H]([C@H](C1=O)CO)CO)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010633"}],"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":"[H][C@]1(CC=C(C)C)C[C@]([H])(CO)[C@@]([H])(CO)C1=O","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=RIQBPOOLFXBSPM-HBNTYKKESA-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":["Alcohols and polyols","Carbonyl compounds","Chemical entities","Cyclic ketones","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Primary 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 cyclic ketones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic ketone (CHEBI:3992)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Miscellaneous meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}