{"id":17632,"npaid":"NPA017632","original_name":"Lentinellic acid","mol_formula":"C18H20O5","mol_weight":"316.3530","exact_mass":"316.1311","inchikey":"JMNIXMWRRYDXON-MSNRECKUSA-N","smiles":"C[C@]12CC(=O)C1=C3C=C(C(=O)O[C@H]3[C@H]4[C@@H]2CC(C4)(C)C)C(=O)O","cluster_id":5896,"node_id":4142,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H20O5/c1-17(2)5-10-11(6-17)18(3)7-12(19)13(18)8-4-9(15(20)21)16(22)23-14(8)10/h4,10-11,14H,5-7H2,1-3H3,(H,20,21)/t10-,11+,14-,18-/m1/s1","m_plus_h":"317.1384","m_plus_na":"339.1203","origin_reference":{"doi":"10.1515/znc-1988-3-405","pmid":3388954,"authors":"Stärk, A; Anke, T; Mocek, U; Steglich, W; Kirfel, A; Will, G","title":"Lentinellic acid, a biologically active protoilludane derivative from Lentinellus species (Basidiomycetes)","journal":"Zeitschrift fur Naturforschung C: Journal of Biosciences","year":1988,"volume":"43","issue":"3-4","pages":"177-183"},"origin_organism":{"id":5296,"type":"Fungus","genus":"Lentinellus","species":"ursinus","taxon":{"id":1508,"name":"Lentinellus","rank":"genus","taxon_db":"mycobank","external_id":"17922","ncbi_id":5354,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1507,"name":"Auriscalpiaceae","rank":"family","taxon_db":"mycobank","external_id":"80506","ncbi_id":40417}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1515/znc-1988-3-405","structure_smiles":"C[C@]12CC(=O)C1=C3C=C(C(=O)O[C@H]3[C@H]4[C@@H]2CC(C4)(C)C)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021121"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},"smiles":"C[C@]12CC(=O)C1=C1C=C(C(O)=O)C(=O)O[C@H]1[C@@H]1CC(C)(C)C[C@H]21","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=JMNIXMWRRYDXON-MSNRECKUSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000481","name":"Pyranones and derivatives","chemont_id":"CHEMONTID:0000481","description":"Compounds containing a pyran ring which bears a ketone."},"ancestors":["Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dihydropyranones","Enoate esters","Hydrocarbon derivatives","Ketones","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Pyranones and derivatives","Pyrans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.","substituents":["Dihydropyranone","Dicarboxylic acid or derivatives","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Carboxylic acid ester","Ketone","Lactone","Carboxylic acid derivative","Carboxylic acid","Oxacycle","Organic oxide","Carbonyl group","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001211","name":"Dihydropyranones","chemont_id":"CHEMONTID:0001211","description":"Compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond."},"intermediate_nodes":[],"alternative_parents":[{"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/C0003626","name":"Enoate esters","chemont_id":"CHEMONTID:0003626","description":"An alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dicarboxylic acid (CHEBI:35692)","enoate ester (CHEBI:51702)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyranone (CHEBI:37963)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carbonyl compound (CHEBI:36586)","pyrans (CHEBI:26407)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Protoilludane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}