{"id":7640,"npaid":"NPA007640","original_name":"Ascospiroketal B","mol_formula":"C23H34O8","mol_weight":"438.5170","exact_mass":"438.2254","inchikey":"NQHCVEOIXCDKGY-WKPBWDEJSA-N","smiles":"C[C@H](O)[C@@H](C)C(=O)O[C@@H](C)C/C=C\\C=C\\[C@@H]1CC[C@]2(C[C@H]3OC(=O)[C@](C)(CO)[C@H]3O2)O1","cluster_id":859,"node_id":743,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H34O8/c1-14(28-20(26)15(2)16(3)25)8-6-5-7-9-17-10-11-23(30-17)12-18-19(31-23)22(4,13-24)21(27)29-18/h5-7,9,14-19,24-25H,8,10-13H2,1-4H3/b6-5-,9-7+/t14-,15+,16-,17+,18+,19-,22+,23-/m0/s1","m_plus_h":"439.2327","m_plus_na":"461.2146","origin_reference":{"doi":"10.1021/ol0626802","pmid":17217274,"authors":"Seibert, Simon F; Krick, Anja; Eguereva, Ekaterina; Kehraus, Stefan; König, Gabriele M","title":"Ascospiroketals A and B, unprecedented cycloethers from the marine-derived fungus Ascochyta salicorniae","journal":"Organic Letters","year":2007,"volume":"9","issue":"2","pages":"239-242"},"origin_organism":{"id":973,"type":"Fungus","genus":"Ascochyta","species":"salicorniae","taxon":{"id":673,"name":"Ascochyta","rank":"genus","taxon_db":"mycobank","external_id":"7239","ncbi_id":5453,"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}]}},"syntheses":[],"reassignments":[{"reference_doi":"10.1021/acs.joc.7b02925","structure_smiles":"C[C@H](O)[C@@H](C)C(=O)O[C@@H](C)C/C=C\\C=C\\[C@@H]1CC[C@]2(C[C@H]3OC(=O)[C@](C)(CO)[C@H]3O2)O1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.1021/ol0626802","structure_smiles":"CC(C/C=C\\C=C\\[C@H]1CC[C@]2(O1)C[C@H]3[C@@H](O2)[C@](C(=O)O3)(C)CO)OC(=O)C(C)C(C)O","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/acs.joc.7b02925","structure_smiles":"C[C@H](O)[C@@H](C)C(=O)O[C@@H](C)C/C=C\\C=C\\[C@@H]1CC[C@]2(C[C@H]3OC(=O)[C@](C)(CO)[C@H]3O2)O1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006823"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001816","name":"Furofurans","chemont_id":"CHEMONTID:0001816","description":"Organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"smiles":"CC(C\\C=C/C=C/[C@H]1CC[C@@]2(C[C@@H]3OC(=O)[C@@](C)(CO)[C@@H]3O2)O1)OC(=O)C(C)C(C)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=NQHCVEOIXCDKGY-VMWMRIIOSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty acid esters","Furofurans","Gamma butyrolactones","Hydrocarbon derivatives","Hydroxy acids and derivatives","Ketals","Lactones","Lipids and lipid-like molecules","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Primary alcohols","Secondary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.","substituents":["Furofuran","Beta-hydroxy acid","Ketal","Fatty acid ester","Dicarboxylic acid or derivatives","Fatty acyl","Gamma butyrolactone","Hydroxy acid","Monosaccharide","Oxolane","Carboxylic acid ester","Secondary alcohol","Lactone","Oxacycle","Acetal","Carboxylic acid derivative","Alcohol","Hydrocarbon derivative","Organic oxide","Carbonyl group","Organic oxygen compound","Primary alcohol","Organooxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001816","name":"Furofurans","chemont_id":"CHEMONTID:0001816","description":"Organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000324","name":"Fatty acid esters","chemont_id":"CHEMONTID:0000324","description":"Carboxylic ester derivatives of a fatty acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen 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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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":["ketal (CHEBI:59777)","fatty acid ester (CHEBI:35748)","3-hydroxy carboxylic acid (CHEBI:61355)","monosaccharide (CHEBI:35381)","gamma-lactone (CHEBI:37581)","dicarboxylic acid (CHEBI:35692)","oxolanes (CHEBI:26912)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","furofuran (CHEBI:47790)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","acetal (CHEBI:59769)","lipid (CHEBI:18059)","organic acid (CHEBI:64709)","hydroxy carboxylic acid (CHEBI:24669)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","carboxylic acid (CHEBI:33575)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}