{"id":26923,"npaid":"NPA026923","original_name":"Dahliane G","mol_formula":"C22H32O5","mol_weight":"376.4930","exact_mass":"376.2250","inchikey":"VLKWNDNCESOJPC-YFNVTMOMSA-N","smiles":"CC(=O)OCC1=C2C=C3[C@H](O)[C@@H](O)[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O","cluster_id":1598,"node_id":191,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H32O5/c1-12(2)18-20(26)19(25)16-10-15-14(11-27-13(3)23)17(24)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,25-26H,6-9,11H2,1-5H3/t18-,19-,20-,21-,22-/m0/s1","m_plus_h":"377.2323","m_plus_na":"399.2142","origin_reference":{"doi":"10.1016/j.fitote.2019.01.009","pmid":30659876,"authors":"Zhang, Hong; Yang, Ming-Hua; Li, Yun; Cheng, Xiao-Bei; Pei, Yue-Hu; Kong, Ling-Yi","title":"Seven new guanacastane-type diterpenoids from the fungus Verticillium dahliae","journal":"Fitoterapia","year":2019,"volume":"133","issue":null,"pages":"219-224"},"origin_organism":{"id":637,"type":"Fungus","genus":"Verticillium","species":"dahliae","taxon":{"id":1110,"name":"Verticillium","rank":"genus","taxon_db":"mycobank","external_id":"10400","ncbi_id":1036719,"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":1104,"name":"Glomerellales","rank":"order","taxon_db":"mycobank","external_id":"515429","ncbi_id":1028384},{"id":1108,"name":"Plectosphaerellaceae","rank":"family","taxon_db":"mycobank","external_id":"510694","ncbi_id":1033978}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2019.01.009","structure_smiles":"CC(=O)OCC1=C2C=C3[C@H](O)[C@@H](O)[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019124"}],"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":"CC(C)[C@H]1[C@H](O)[C@@H](O)C2=CC3=C(COC(C)=O)C(=O)CC[C@@]3(C)CC[C@]12C","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=VLKWNDNCESOJPC-YFNVTMOMSA-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":["1,2-diols","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Cyclic ketones","Cyclohexenones","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Polyols","Secondary alcohols"],"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","organic hydroxy compound (CHEBI:33822)","carboxylic ester (CHEBI:33308)","polyol (CHEBI:26191)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclohexenones (CHEBI:48953)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","alcohol (CHEBI:30879)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Guanacastane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}