{"id":26337,"npaid":"NPA026337","original_name":"Stagochromene A","mol_formula":"C12H18O4","mol_weight":"226.2720","exact_mass":"226.1205","inchikey":"CINUSHZZDRNYMQ-VGRIYTJTSA-N","smiles":"CCC[C@H]1OC2CCCC(=O)C2C(=O)[C@@H]1O","cluster_id":7972,"node_id":5419,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H18O4/c1-2-4-9-11(14)12(15)10-7(13)5-3-6-8(10)16-9/h8-11,14H,2-6H2,1H3/t8?,9-,10?,11-/m1/s1","m_plus_h":"227.1278","m_plus_na":"249.1097","origin_reference":{"doi":"10.1021/acs.jafc.9b04573","pmid":31670962,"authors":"Dalinova, Anna; Dubovik, Vsevolod; Chisty, Leonid; Kochura, Dmitriy; Ivanov, Alexander; Smirnov, Sergey; Petrova, Maria; Zolotarev, Andrey; Evidente, Antonio; Berestetskiy, Alexander","title":"Stagonolides j and k and stagochromene a, two new natural substituted nonenolides and a new disubstituted chromene-4,5-dione isolated from stagonospora cirsii s-47 proposed for the biocontrol of sonchus arvensis","journal":"Journal of Agricultural and Food Chemistry","year":2019,"volume":"67","issue":"47","pages":"13040-13050"},"origin_organism":{"id":9494,"type":"Fungus","genus":"Stagonospora","species":"cirsii s-47","taxon":{"id":705,"name":"Stagonospora","rank":"genus","taxon_db":"mycobank","external_id":"10056","ncbi_id":54788,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860},{"id":702,"name":"Massarinaceae","rank":"family","taxon_db":"mycobank","external_id":"80979","ncbi_id":290882}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.jafc.9b04573","structure_smiles":"CCC[C@H]1OC2CCCC(=O)C2C(=O)[C@@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020767"}],"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":"CCC[C@H]1OC2CCCC(=O)C2C(=O)[C@@H]1O","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=CINUSHZZDRNYMQ-VGRIYTJTSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1,3-dicarbonyl compounds","Alcohols and polyols","Benzopyrans","Beta-diketones","C-glycosyl compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Chemical entities","Dialkyl ethers","Ethers","Glycosyl compounds","Hydrocarbon derivatives","Ketones","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxanes","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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.","substituents":["C-glycosyl compound","Benzopyran","1,3-diketone","1,3-dicarbonyl compound","Oxane","Secondary alcohol","Ketone","Oxacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Organic oxide","Hydrocarbon derivative","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002204","name":"C-glycosyl compounds","chemont_id":"CHEMONTID:0002204","description":"Glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003926","name":"Beta-diketones","chemont_id":"CHEMONTID:0003926","description":"Organic compounds containing two keto groups separated by a single carbon atom."},{"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/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). 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/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":["benzopyran (CHEBI:22727)","beta-diketone (CHEBI:67265)","oxanes (CHEBI:46942)","secondary alcohol (CHEBI:35681)","ketone (CHEBI:17087)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","C-glycosyl compound (CHEBI:20857)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","glycoside (CHEBI:24400)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}