{"id":18923,"npaid":"NPA018923","original_name":"Eujavanicol B","mol_formula":"C19H32O4","mol_weight":"324.4610","exact_mass":"324.2301","inchikey":"KOPHBZXWJSZGMB-JZLXJRMKSA-N","smiles":"CC[C@@H](C)[C@H]1C=C[C@@H]2[C@@H]([C@@]1(C)C(=O)CCO)[C@@H](C[C@@H]([C@H]2O)O)C","cluster_id":2770,"node_id":2141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C19H32O4/c1-5-11(2)14-7-6-13-17(12(3)10-15(21)18(13)23)19(14,4)16(22)8-9-20/h6-7,11-15,17-18,20-21,23H,5,8-10H2,1-4H3/t11-,12-,13-,14-,15+,17+,18+,19-/m1/s1","m_plus_h":"325.2374","m_plus_na":"347.2193","origin_reference":{"doi":"10.1021/np078008a","pmid":17711347,"authors":"Nakadate, Shou; Nozawa, Koohei; Horie, Hitoshi; Fujii, Yuichi; Nagai, Masahiro; Hosoe, Tomoo; Kawai, Ken-Ichi; Yaguchi, Takashi; Fukushima, Kazutaka","title":"Eujavanicols A-C, decalin derivatives from Eupenicillium javanicum","journal":"Journal of Natural Products","year":2007,"volume":"70","issue":"9","pages":"1510-1512"},"origin_organism":{"id":2514,"type":"Fungus","genus":"Eupenicillium","species":"javanicum","taxon":{"id":1245,"name":"Eupenicillium","rank":"genus","taxon_db":"mycobank","external_id":"1933","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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np078008a","structure_smiles":"CC[C@@H](C)[C@H]1C=C[C@@H]2[C@@H]([C@@]1(C)C(=O)CCO)[C@@H](C[C@@H]([C@H]2O)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007208"}],"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[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO","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=KOPHBZXWJSZGMB-JZLXJRMKSA-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","Beta-hydroxy ketones","Carbonyl compounds","Chemical entities","Cyclic alcohols and derivatives","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Primary alcohols","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 beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.","substituents":["Beta-hydroxy ketone","Cyclic alcohol","Secondary alcohol","Organic oxide","Hydrocarbon derivative","Primary alcohol","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."}],"alternative_parents":[{"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)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","beta-hydroxy ketone (CHEBI:55380)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Decalins with side chains"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}