{"id":24993,"npaid":"NPA024993","original_name":"Miophytocen D","mol_formula":"C29H40O9","mol_weight":"532.6300","exact_mass":"532.2672","inchikey":"UOCCUNQTUJJNLV-ZYPGXLDSSA-N","smiles":"C/C/1=C\\C(=O)OC[C@]23CC[C@]([C@@H]4[C@H]2O[C@@H]5C[C@H]([C@]3([C@@]5(C4)O)C)OC(=O)/C=C\\C=C\\[C@@H](OCC1)[C@@H](C)O)(C)O","cluster_id":526,"node_id":471,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C29H40O9/c1-17-9-12-35-20(18(2)30)7-5-6-8-23(31)37-21-14-22-29(34)15-19-25(38-22)28(27(21,29)4,11-10-26(19,3)33)16-36-24(32)13-17/h5-8,13,18-22,25,30,33-34H,9-12,14-16H2,1-4H3/b7-5+,8-6-,17-13+/t18-,19+,20-,21-,22-,25-,26+,27-,28-,29+/m1/s1","m_plus_h":"533.2745","m_plus_na":"555.2564","origin_reference":{"doi":"10.1021/acs.jnatprod.8b00823","pmid":30457333,"authors":"Lee SR; Seok S; Ryoo R; Choi SU; Kim KH","title":"Macrocyclic Trichothecene Mycotoxins from a Deadly Poisonous Mushroom, Podostroma cornu-damae.","journal":"Journal of Natural Products","year":2019,"volume":"82","issue":"1","pages":"122-128"},"origin_organism":{"id":8940,"type":"Fungus","genus":"Podostroma","species":"cornu-damae","taxon":{"id":910,"name":"Podostroma","rank":"genus","taxon_db":"mycobank","external_id":"4286","ncbi_id":235375,"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":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":901,"name":"Hypocreaceae","rank":"family","taxon_db":"mycobank","external_id":"80892","ncbi_id":5129}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jnatprod.8b00823","structure_smiles":"C/C/1=C\\C(=O)OC[C@]23CC[C@]([C@@H]4[C@H]2O[C@@H]5C[C@H]([C@]3([C@@]5(C4)O)C)OC(=O)/C=C\\C=C\\[C@@H](OCC1)[C@@H](C)O)(C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018919"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001729","name":"Oxepanes","chemont_id":"CHEMONTID:0001729","description":"Compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms."},"smiles":"[H]/C1=C([H])/C(=O)O[C@]2([H])C[C@@]3([H])O[C@]4([H])[C@]5([H])C[C@@]3(O)[C@@]2(C)[C@]4(CC[C@]5(C)O)COC(=O)\\C([H])=C(C)\\CCO[C@]([H])(\\C([H])=C\\1/[H])[C@@]([H])(C)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=UOCCUNQTUJJNLV-ZYPGXLDSSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alpha,beta-unsaturated carboxylic esters","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dialkyl ethers","Dicarboxylic acids and derivatives","Enoate esters","Ethers","Hydrocarbon derivatives","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","Oxepanes","Secondary alcohols","Tertiary alcohols"],"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 oxepanes. 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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)","dicarboxylic acid (CHEBI:35692)","tertiary alcohol (CHEBI:26878)","enoate ester (CHEBI:51702)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Trichothecane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}