{"id":24984,"npaid":"NPA024984","original_name":"Tricholopardin A","mol_formula":"C25H40O5","mol_weight":"420.5900","exact_mass":"420.2876","inchikey":"YVVBWHWZYRDAJE-ZGTHKHSNSA-N","smiles":"CC1=C(C([C@@H](CC1)CC[C@H]2CC[C@]3([C@@]4(CC[C@](O3)(C(O4)(C)C)O)C)OC2)(C)C)C=O","cluster_id":7608,"node_id":5205,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H40O5/c1-17-7-9-19(21(2,3)20(17)15-26)10-8-18-11-12-25(28-16-18)23(6)13-14-24(27,30-25)22(4,5)29-23/h15,18-19,27H,7-14,16H2,1-6H3/t18-,19-,23-,24-,25-/m0/s1","m_plus_h":"421.2949","m_plus_na":"443.2768","origin_reference":{"doi":"10.1021/acs.jnatprod.8b00460","pmid":30629435,"authors":"Feng T; Gan XQ; Zhao YL; Zhang SB; Chen HP; He J; Zheng YS; Sun H; Huang R; Li ZH; Liu JK","title":"Tricholopardins A and B, Anti-inflammatory Terpenoids from the Fruiting Bodies of Tricholoma pardinum.","journal":"Journal of Natural Products","year":2019,"volume":"82","issue":"1","pages":"45-50"},"origin_organism":{"id":8223,"type":"Fungus","genus":"Tricholoma","species":"pardinum","taxon":{"id":1439,"name":"Tricholoma","rank":"genus","taxon_db":"mycobank","external_id":"18677","ncbi_id":40144,"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":"10.1021/acs.jnatprod.8b00460","structure_smiles":"CC1=C(C([C@@H](CC1)CC[C@H]2CC[C@]3([C@@]4(CC[C@](O3)(C(O4)(C)C)O)C)OC2)(C)C)C=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019099"}],"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":"[H][C@]1(CC[C@]2([H])CCC(C)=C(C=O)C2(C)C)CC[C@]2(OC1)O[C@@]1(O)CC[C@]2(C)OC1(C)C","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=YVVBWHWZYRDAJE-ZGTHKHSNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["1,4-dioxanes","Acetals","Aldehydes","Carbonyl compounds","Chemical entities","Dialkyl ethers","Dioxanes","Ethers","Hemiacetals","Hydrocarbon derivatives","Ketals","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes"],"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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.","substituents":["Ketal","Oxane","Para-dioxane","Hemiacetal","Oxacycle","Organoheterocyclic compound","Dialkyl ether","Organic oxide","Hydrocarbon derivative","Carbonyl group","Aldehyde","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001313","name":"1,4-dioxanes","chemont_id":"CHEMONTID:0001313","description":"Organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001092","name":"Hemiacetals","chemont_id":"CHEMONTID:0001092","description":"Compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen )."},{"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/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxanes (CHEBI:46942)","dioxanes (CHEBI:46926)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","aldehyde (CHEBI:17478)","ketal (CHEBI:59777)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","acetal (CHEBI:59769)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Saponaceolide triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}