{"id":8235,"npaid":"NPA008235","original_name":"Catathelasmol C","mol_formula":"C9H14O5","mol_weight":"202.2060","exact_mass":"202.0841","inchikey":"CHRQLZIOLBJDEY-UHFFFAOYSA-N","smiles":"CC(=O)OCCCC(=O)COC(=O)C","cluster_id":2193,"node_id":1746,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H14O5/c1-7(10)13-5-3-4-9(12)6-14-8(2)11/h3-6H2,1-2H3","m_plus_h":"203.0914","m_plus_na":"225.0733","origin_reference":{"doi":"10.1038/ja.2009.17","pmid":19329984,"authors":"Zhang, Ling; Shen, Yu; Zhu, Hua-Jie; Wang, Fei; Leng, Ying; Liu, Ji-Kai","title":"Pentanol derivatives from basidiomycete Catathelasma imperiale and their 11Β-hydroxysteroid dehydrogenases inhibitory activity","journal":"Journal of Antibiotics","year":2009,"volume":"62","issue":"5","pages":"239-242"},"origin_organism":{"id":2053,"type":"Fungus","genus":"Catathelasma","species":"imperiale","taxon":{"id":1419,"name":"Catathelasma","rank":"genus","taxon_db":"mycobank","external_id":"17242","ncbi_id":181975,"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":1418,"name":"Catathelasmataceae","rank":"family","taxon_db":"mycobank","external_id":"80557","ncbi_id":1928842}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2009.17","structure_smiles":"CC(=O)OCCCC(=O)COC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008400"}],"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)OCCCC(=O)COC(C)=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=CHRQLZIOLBJDEY-UHFFFAOYSA-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":["Alpha-acyloxy carbonyl compounds","Alpha-acyloxy ketones","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Ketones","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"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 alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).","substituents":["Alpha-acyloxy ketone","Monosaccharide","Dicarboxylic acid or derivatives","Ketone","Carboxylic acid ester","Carboxylic acid derivative","Organic oxide","Hydrocarbon derivative","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003420","name":"Alpha-acyloxy ketones","chemont_id":"CHEMONTID:0003420","description":"Ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom)."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003677","name":"Alpha-acyloxy carbonyl compounds","chemont_id":"CHEMONTID:0003677","description":"Carbonyl compounds that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1,R4=H or organyl; R2,R3 = any atom)."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},{"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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["monosaccharide (CHEBI:35381)","dicarboxylic acid (CHEBI:35692)","ketone (CHEBI:17087)","carboxylic ester (CHEBI:33308)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","lignan (CHEBI:25036)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","carbonyl compound (CHEBI:36586)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Wax monoesters"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty esters"]}}