{"id":25572,"npaid":"NPA025572","original_name":"Emeridone F","mol_formula":"C25H28O6","mol_weight":"424.4930","exact_mass":"424.1886","inchikey":"WZTSFFJSAFHTNQ-IFBMCOSOSA-N","smiles":"CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C=C5C(=O)OC[C@]51[C@]1(CO1)[C@H](C4=O)[C@@]23O","cluster_id":4924,"node_id":433,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H28O6/c1-19(2)14-5-8-22-10-20(3)9-13-18(28)30-11-23(13,22)24(12-31-24)16(17(20)27)25(22,29)21(14,4)7-6-15(19)26/h6-7,9,14,16,29H,5,8,10-12H2,1-4H3/t14-,16-,20+,21-,22+,23-,24-,25+/m0/s1","m_plus_h":"425.1959","m_plus_na":"447.1778","origin_reference":{"doi":"10.1021/acs.joc.8b02830","pmid":30608689,"authors":"Li, Qin; Chen, Chunmei; Cheng, Li; Wei, Mengsha; Dai, Chong; He, Yan; Gong, Jiaojiao; Zhu, Runqi; Li, Xiao-Nian; Liu, Junjun; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui","title":"Emeridones A-F, a Series of 3,5-Demethylorsellinic Acid-Based Meroterpenoids with Rearranged Skeletons from an Endophytic Fungus Emericella sp. TJ29","journal":"Journal of Organic Chemistry","year":2019,"volume":"84","issue":"3","pages":"1534-1541"},"origin_organism":{"id":7295,"type":"Fungus","genus":"Emericella","species":"sp. TJ29","taxon":{"id":1244,"name":"Emericella","rank":"genus","taxon_db":"mycobank","external_id":"1772","ncbi_id":5071,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.joc.8b02830","structure_smiles":"CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@@]13C[C@@]4(C)C=C5C(=O)OC[C@]51[C@]1(CO1)[C@H](C4=O)[C@@]23O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002537"},{"external_db_name":"npmrd","external_db_code":"NP0019062"}],"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":"CC1(C)[C@@H]2CC[C@@]34C[C@@]5(C)C=C6C(=O)OC[C@@]36[C@]3(CO3)[C@H](C5=O)[C@@]4(O)[C@@]2(C)C=CC1=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=WZTSFFJSAFHTNQ-IFBMCOSOSA-N","subclass":{"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."},"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","Cyclic ketones","Cyclohexenones","Dialkyl ethers","Enoate esters","Epoxides","Ethers","Gamma butyrolactones","Hydrocarbon derivatives","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Tertiary alcohols","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 cyclohexenones. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["gamma-lactone (CHEBI:37581)","oxolanes (CHEBI:26912)","tertiary alcohol (CHEBI:26878)","enoate ester (CHEBI:51702)","organic hydroxy compound (CHEBI:33822)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclohexenones (CHEBI:48953)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Tetraketide meroterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Meroterpenoids"]}}