{"id":9648,"npaid":"NPA009648","original_name":"Deoxyscytalidin","mol_formula":"C22H28O6","mol_weight":"388.4600","exact_mass":"388.1886","inchikey":"FGSDEDSOCRDMOJ-UHFFFAOYSA-N","smiles":"CCCCCC1CC2=C(CC(CC3=C1C(=O)OC3=O)CCCC)C(=O)OC2=O","cluster_id":2263,"node_id":1792,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C22H28O6/c1-3-5-7-9-14-12-16-15(19(23)27-20(16)24)10-13(8-6-4-2)11-17-18(14)22(26)28-21(17)25/h13-14H,3-12H2,1-2H3","m_plus_h":"389.1959","m_plus_na":"411.1778","origin_reference":{"doi":"10.1021/np50100a029","pmid":null,"authors":"Ayer, William A.; Lu, Pu-ping; Orszanska, Helena; Sigler, Lynne","title":"Deoxyscytalidin and Lignicol: New Metabolites from Scytalidium Species","journal":"Journal of Natural Products","year":1993,"volume":"56","issue":"10","pages":"1835-1838"},"origin_organism":{"id":2210,"type":"Fungus","genus":"Scytalidium","species":"album","taxon":{"id":1193,"name":"Scytalidium","rank":"genus","taxon_db":"mycobank","external_id":"9862","ncbi_id":5538,"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":1150,"name":"Leotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501487","ncbi_id":147548},{"id":1154,"name":"Helotiales","rank":"order","taxon_db":"mycobank","external_id":"90751","ncbi_id":5178}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np50100a029","structure_smiles":"CCCCCC1CC2=C(CC(CC3=C1C(=O)OC3=O)CCCC)C(=O)OC2=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0307026"}],"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":"CCCCCC1CC2=C(CC(CCCC)CC3=C1C(=O)OC3=O)C(=O)OC2=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=FGSDEDSOCRDMOJ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},"ancestors":["Butenolides","Carbonyl compounds","Carboxylic acid anhydrides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dihydrofurans","Furanones","Hydrocarbon derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Tetracarboxylic acids and derivatives"],"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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.","substituents":["Tetracarboxylic acid or derivatives","2-furanone","Dihydrofuran","Carboxylic acid anhydride","Oxacycle","Organoheterocyclic compound","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002966","name":"Tetracarboxylic acids and derivatives","chemont_id":"CHEMONTID:0002966","description":"Carboxylic acids containing exactly four carboxyl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002223","name":"Butenolides","chemont_id":"CHEMONTID:0002223","description":"Dihydrofurans with a carbonyl group at the C2 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001240","name":"Carboxylic acid anhydrides","chemont_id":"CHEMONTID:0001240","description":"Carboxylic acid derivatives two carbonyl groups where the carbon atoms are both linked to the same oxygen atom."},{"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":["butenolide (CHEBI:50523)","carboxylic anhydride (CHEBI:35873)","oxacycle (CHEBI:38104)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Maleidrides"],"pathway_results":["Polyketides"],"superclass_results":["Cyclic polyketides"]}}