{"id":3081,"npaid":"NPA003081","original_name":"Ophioceric acid","mol_formula":"C15H20O3","mol_weight":"248.3220","exact_mass":"248.1412","inchikey":"STEFDXGKULBYNU-ISOBSLSZSA-N","smiles":"CC1=C2CC(C[C@H]3C[C@]3([C@@H]2CC1=O)C(=O)O)(C)C","cluster_id":1752,"node_id":1421,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C15H20O3/c1-8-10-7-14(2,3)5-9-6-15(9,13(17)18)11(10)4-12(8)16/h9,11H,4-7H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1","m_plus_h":"249.1485","m_plus_na":"271.1304","origin_reference":{"doi":"10.1021/np050035i","pmid":15921413,"authors":"Reategui, Ricardo F.; Gloer, James B.; Campbell, Jinx; Shearer, Carol A.","title":"Ophiocerins A-D and ophioceric acid: Tetrahydropyran derivatives and an africane sesquiterpenoid from the freshwater aquatic fungus Ophioceras venezuelense","journal":"Journal of Natural Products","year":2005,"volume":"68","issue":"5","pages":"701-705"},"origin_organism":{"id":1933,"type":"Fungus","genus":"Ophioceras","species":"venezuelense","taxon":{"id":1124,"name":"Ophioceras","rank":"genus","taxon_db":"mycobank","external_id":"3595","ncbi_id":45986,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":1119,"name":"Magnaporthales","rank":"order","taxon_db":"mycobank","external_id":"0","ncbi_id":639021},{"id":1123,"name":"Ophioceraceae","rank":"family","taxon_db":"mycobank","external_id":"810201","ncbi_id":2528439}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np050035i","structure_smiles":"CC1=C2CC(C[C@H]3C[C@]3([C@@H]2CC1=O)C(=O)O)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0005869"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000259","name":"Prenol lipids","chemont_id":"CHEMONTID:0000259","description":"Lipids synthesized from the five-carbon-unit precursors isopentenyl diphosphate and dimethylallyl diphosphate."},"smiles":"CC1=C2CC(C)(C)C[C@H]3C[C@]3([C@@H]2CC1=O)C(O)=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=STEFDXGKULBYNU-ISOBSLSZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"ancestors":["Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclopropanecarboxylic acids","Cyclopropanecarboxylic acids and derivatives","Hydrocarbon derivatives","Ketones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Prenol lipids","Sesquiterpenoids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000012","name":"Lipids and lipid-like molecules","chemont_id":"CHEMONTID:0000012","description":"Fatty acids and their derivatives, and substances related biosynthetically or functionally to these compounds."},"description":"This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.","substituents":["Africanane sesquiterpenoid","Sesquiterpenoid","Cyclopropanecarboxylic acid or derivatives","Cyclopropanecarboxylic acid","Cyclic ketone","Ketone","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001550","name":"Sesquiterpenoids","chemont_id":"CHEMONTID:0001550","description":"Terpenes with three consecutive isoprene units."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002525","name":"Cyclopropanecarboxylic acids","chemont_id":"CHEMONTID:0002525","description":"Organic compounds containing a carboxyl group attached to a cyclopropane ring."},{"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/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."}],"molecular_framework":"Aliphatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclopropanes (CHEBI:51454)","carboxylic acid (CHEBI:33575)","cyclic ketone (CHEBI:3992)","monocarboxylic acid (CHEBI:25384)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","sesquiterpenoid (CHEBI:26658)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","lipid (CHEBI:18059)","ether lipid (CHEBI:64611)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["C15 isoprenoids (sesquiterpenes) (PR0103)","Prenol Lipids (PR)"]},"npclassifier":{"isglycoside":false,"class_results":["Africanane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}