{"id":26919,"npaid":"NPA026919","original_name":"Dahliane J","mol_formula":"C22H30O5","mol_weight":"374.4770","exact_mass":"374.2093","inchikey":"SYXVMJQEQXBCIE-HSQYWUDLSA-N","smiles":"CC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@@]3(C)CC[C@]2(C)CC[C@@H]1O","cluster_id":8148,"node_id":191,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H30O5/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/h10,12,17,24,26H,6-9,11H2,1-5H3/t17-,21-,22-/m0/s1","m_plus_h":"375.2166","m_plus_na":"397.1985","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=C3C(=O)C(O)=C(C(C)C)[C@@]3(C)CC[C@]2(C)CC[C@@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019127"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CC(C)C1=C(O)C(=O)C2=CC3=C(COC(C)=O)[C@@H](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=SYXVMJQEQXBCIE-HSQYWUDLSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001093","name":"Carboxylic acid derivatives","chemont_id":"CHEMONTID:0001093","description":"Derivatives of carboxylic acid."},"ancestors":["Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Enols","Hydrocarbon derivatives","Ketones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).","substituents":["Secondary alcohol","Ketone","Carboxylic acid ester","Monocarboxylic acid or derivatives","Enol","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Alcohol","Aliphatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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). 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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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","carbonyl compound (CHEBI:36586)","enol (CHEBI:33823)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carboxylic ester (CHEBI:33308)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Guanacastane diterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Diterpenoids"]}}