{"id":13137,"npaid":"NPA013137","original_name":"Saponaceolide K","mol_formula":"C32H46O8","mol_weight":"558.7120","exact_mass":"558.3193","inchikey":"WEACMKWCRPZOKI-BIOAAGCXSA-N","smiles":"CC(=O)O[C@@H](C=C1CCOC1=O)[C@H]2C(=C)CC[C@H](C2(C)C)CC=C3CC[C@]4([C@@]5(CC[C@](O4)(C(O5)(C)C)O)C)OC3","cluster_id":194,"node_id":182,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H46O8/c1-20-8-10-24(28(3,4)26(20)25(38-21(2)33)18-23-13-17-36-27(23)34)11-9-22-12-14-32(37-19-22)30(7)15-16-31(35,40-32)29(5,6)39-30/h9,18,24-26,35H,1,8,10-17,19H2,2-7H3/t24-,25-,26+,30-,31-,32-/m0/s1","m_plus_h":"559.3266","m_plus_na":"581.3085","origin_reference":{"doi":"10.1002/chem.201400226","pmid":24753190,"authors":"Yin, Xia; Feng, Tao; Shang, Jian-Hua; Zhao, Yun-Li; Wang, Fang; Li, Zheng-Hui; Dong, Ze-Jun; Luo, Xiao-Dong; Liu, Ji-Kai","title":"Chemical and toxicological investigations of a previously unknown poisonous european mushroom tricholoma terreum","journal":"Chemistry - A European Journal","year":2014,"volume":"20","issue":"23","pages":"7001-7009"},"origin_organism":{"id":207,"type":"Fungus","genus":"Tricholoma","species":"terreum","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":"10.1002/chem.201400226","structure_smiles":"CC(=O)O[C@@H](C=C1CCOC1=O)[C@H]2C(=C)CC[C@H](C2(C)C)CC=C3CC[C@]4([C@@]5(CC[C@](O4)(C(O5)(C)C)O)C)OC3","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012752"}],"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@](OC(C)=O)(C=C1CCOC1=O)[C@@]1([H])C(=C)CC[C@@]([H])(CC=C2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C1(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=WEACMKWCRPZOKI-BIOAAGCXSA-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","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Dioxanes","Enoate esters","Ethers","Gamma butyrolactones","Hemiacetals","Hydrocarbon derivatives","Ketals","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Tetrahydrofurans"],"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","Gamma butyrolactone","Dicarboxylic acid or derivatives","Para-dioxane","Alpha,beta-unsaturated carboxylic ester","Enoate ester","Tetrahydrofuran","Lactone","Hemiacetal","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Dialkyl ether","Carboxylic acid derivative","Organic oxide","Hydrocarbon derivative","Carbonyl group","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 ). 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They contain at least one carbon atom and heteroatom."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxanes (CHEBI:46942)","gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","dioxanes (CHEBI:46926)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","hemiacetal (CHEBI:5653)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","ketal (CHEBI:59777)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organooxygen compound (CHEBI:36963)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","acetal (CHEBI:59769)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":true,"class_results":["Saponaceolide triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}