{"id":26192,"npaid":"NPA026192","original_name":"Spiroleptosphol X","mol_formula":"C17H20O6","mol_weight":"320.3410","exact_mass":"320.1260","inchikey":"VGUCCQAJGKHKAV-IUNYODBKSA-N","smiles":"C/C=C/C=C/[C@@H]1C=C[C@H](OC(C)=O)[C@@H]2O[C@]3(C)OC(=O)[C@]12[C@H]3O","cluster_id":7934,"node_id":5396,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H20O6/c1-4-5-6-7-11-8-9-12(21-10(2)18)13-17(11)14(19)16(3,22-13)23-15(17)20/h4-9,11-14,19H,1-3H3/b5-4+,7-6+/t11-,12+,13+,14+,16-,17-/m1/s1","m_plus_h":"321.1333","m_plus_na":"343.1152","origin_reference":{"doi":"10.3390/molecules24193498","pmid":31561557,"authors":"Westphal, Klaus Ringsborg; Werner, Manuela Ilse Helga; Nielsen, Katrine Amalie Hamborg; Sørensen, Jens Laurids; Andrushchenko, Valery; Winde, Jacob; Hertz, Morten; Jensen, Mikkel Astrup; Mortensen, Mathilde Lauge; Bouř, Petr; Sondergaard, Teis Esben; Wimmer, Reinhard","title":"Characterization of Eight Novel Spiroleptosphols from Fusarium avenaceum","journal":"Molecules","year":2019,"volume":"24","issue":"19","pages":null},"origin_organism":{"id":2718,"type":"Fungus","genus":"Fusarium","species":"avenaceum","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"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":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/molecules24193498","structure_smiles":"C/C=C/C=C/[C@@H]1C=C[C@H](OC(C)=O)[C@@H]2O[C@]3(C)OC(=O)[C@]12[C@H]3O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0020624"}],"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":"C\\C=C\\C=C\\[C@@H]1C=C[C@H](OC(C)=O)[C@@H]2O[C@]3(C)OC(=O)[C@]12[C@H]3O","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=VGUCCQAJGKHKAV-IUNYODBKSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},"ancestors":["1,3-dioxanes","Acetals","Alcohols and polyols","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dioxanes","Ethers","Gamma butyrolactones","Hydrocarbon derivatives","Ketals","Lactones","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Secondary 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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.","substituents":["Ketal","Gamma butyrolactone","Dicarboxylic acid or derivatives","Meta-dioxane","Tetrahydrofuran","Secondary alcohol","Lactone","Carboxylic acid ester","Oxacycle","Organoheterocyclic compound","Carboxylic acid derivative","Organic oxide","Hydrocarbon derivative","Carbonyl group","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001245","name":"Gamma butyrolactones","chemont_id":"CHEMONTID:0001245","description":"Compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001314","name":"1,3-dioxanes","chemont_id":"CHEMONTID:0001314","description":"Organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"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/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)."},{"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/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."},{"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":["gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","dioxanes (CHEBI:46926)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","ketal (CHEBI:59777)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","ether (CHEBI:25698)","acetal (CHEBI:59769)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":["Simple cyclic polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}