{"id":11961,"npaid":"NPA011961","original_name":"Terreolide B","mol_formula":"C30H44O6","mol_weight":"500.6760","exact_mass":"500.3138","inchikey":"GNCISGASFVPTHV-HNGWHGCHSA-N","smiles":"C[C@@]12C[C@@H](C(=O)C(O1)(C)C)O[C@@]23CC[C@@H](CO3)CC[C@@H]4CCC(=C)[C@@H](C4(C)C)CC=C5CCOC5=O","cluster_id":194,"node_id":182,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H44O6/c1-19-7-10-22(27(2,3)23(19)12-9-21-14-16-33-26(21)32)11-8-20-13-15-30(34-18-20)29(6)17-24(35-30)25(31)28(4,5)36-29/h9,20,22-24H,1,7-8,10-18H2,2-6H3/t20-,22-,23-,24-,29-,30-/m0/s1","m_plus_h":"501.3211","m_plus_na":"523.3030","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":"C[C@@]12C[C@@H](C(=O)C(O1)(C)C)O[C@@]23CC[C@@H](CO3)CC[C@@H]4CCC(=C)[C@@H](C4(C)C)CC=C5CCOC5=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0012759"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002943","name":"Dioxepanes","chemont_id":"CHEMONTID:0002943","description":"Compounds containing a dioxepane ring, which is a seven-membered aliphatic saturated ring with two oxygen atoms and five carbon atoms."},"smiles":"[H][C@]12C[C@](C)(OC(C)(C)C1=O)[C@]1(CC[C@]([H])(CC[C@]3([H])CCC(=C)[C@]([H])(CC=C4CCOC4=O)C3(C)C)CO1)O2","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=GNCISGASFVPTHV-HNGWHGCHSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002946","name":"1,4-dioxepanes","chemont_id":"CHEMONTID:0002946","description":"Dioxepanes with the two ring oxygen atoms at position 1 and 4, respectively."},"ancestors":["1,4-dioxepanes","Acetals","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dioxepanes","Enoate esters","Ethers","Gamma butyrolactones","Hydrocarbon derivatives","Ketals","Ketones","Lactones","Monocarboxylic acids and derivatives","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/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 1,4-dioxepanes. 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This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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/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/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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["ketal (CHEBI:59777)","oxanes (CHEBI:46942)","gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","enoate ester (CHEBI:51702)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","acetal (CHEBI:59769)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Saponaceolide triterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Triterpenoids"]}}