{"id":8442,"npaid":"NPA008442","original_name":"Clavicoronic acid","mol_formula":"C15H18O4","mol_weight":"262.3050","exact_mass":"262.1205","inchikey":"FUUQWZJSFLVSPA-MWLCHTKSSA-N","smiles":"CC1=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)C=O)C(=O)C(=O)O","cluster_id":3615,"node_id":2720,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H18O4/c1-8-11-6-15(2,3)5-9(11)4-10(7-16)12(8)13(17)14(18)19/h4,7,9,11H,5-6H2,1-3H3,(H,18,19)/t9-,11-/m1/s1","m_plus_h":"263.1278","m_plus_na":"285.1097","origin_reference":{"doi":"10.7164/antibiotics.45.29","pmid":1372310,"authors":"Erkel; Anke; Gimenez; Steglich","title":"Antibiotics from Basidiomycetes XLI. Clavicoronic acid, a novel inhibitor of reverse transcriptases from Clavicorona pyxidata (Pers. ex Fr.) Doty","journal":"Journal of Antibiotics","year":1992,"volume":"45","issue":"1","pages":"29-37"},"origin_organism":{"id":3638,"type":"Fungus","genus":"Clavicorona","species":"pyxidata 8675","taxon":{"id":1427,"name":"Clavicorona","rank":"genus","taxon_db":"mycobank","external_id":"17320","ncbi_id":48020,"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":1426,"name":"Tricholomataceae","rank":"family","taxon_db":"mycobank","external_id":"80877","ncbi_id":5351}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.45.29","structure_smiles":"CC1=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)C=O)C(=O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004792"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000389","name":"Keto acids and derivatives","chemont_id":"CHEMONTID:0000389","description":"Organic compounds containing a ketone group and a carboxylic acid group."},"smiles":"CC1=C(C(=O)C(O)=O)C(C=O)=C[C@@H]2CC(C)(C)C[C@H]12","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=FUUQWZJSFLVSPA-MWLCHTKSSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001113","name":"Alpha-keto acids and derivatives","chemont_id":"CHEMONTID:0001113","description":"Organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon."},"ancestors":["Aldehydes","Alpha-hydroxy ketones","Alpha-keto acids and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Keto acids and derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.","substituents":["Alpha-keto acid","Alpha-hydroxy ketone","Ketone","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aldehyde","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001113","name":"Alpha-keto acids and derivatives","chemont_id":"CHEMONTID:0001113","description":"Organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002912","name":"Alpha-hydroxy ketones","chemont_id":"CHEMONTID:0002912","description":"Organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000124","name":"Aldehydes","chemont_id":"CHEMONTID:0000124","description":"Organic compounds containing the aldehyde functional group."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketone (CHEBI:17087)","monocarboxylic acid (CHEBI:25384)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","oxo carboxylic acid (CHEBI:25754)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Illudane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}