{"id":5616,"npaid":"NPA005616","original_name":"Oximoaspergillimide","mol_formula":"C11H20N2O3","mol_weight":"228.2920","exact_mass":"228.1474","inchikey":"ZBPZAHHJROEFGA-LCYFTJDESA-N","smiles":"CC(C)C/C(=N/O)/C(=O)NC(=O)CC(C)C","cluster_id":2731,"node_id":2112,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H20N2O3/c1-7(2)5-9(13-16)11(15)12-10(14)6-8(3)4/h7-8,16H,5-6H2,1-4H3,(H,12,14,15)/b13-9-","m_plus_h":"229.1547","m_plus_na":"251.1366","origin_reference":{"doi":"10.1002/ejoc.201403668","pmid":null,"authors":"Cardoso-Martínez, Faviola; De La Rosa, José M.; Díaz-Marrero, Ana R.; Darias, José; D'Croz, Luis; Cerella, Claudia; Diederich, Marc; Cueto, Mercedes","title":"Oximoaspergillimide, a fungal derivative from a marine isolate of Aspergillus sp","journal":"Journal of Organic Chemistry","year":2015,"volume":"2015","issue":"10","pages":"2256-2261"},"origin_organism":{"id":2900,"type":"Fungus","genus":"Aspergillus","species":"sp. (strain CF07002)","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ejoc.201403668","structure_smiles":"CC(C)C/C(=N/O)/C(=O)NC(=O)CC(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0161436"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},"smiles":"CC(C)CC(O)=NC(=O)C(\\CC(C)C)=N/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=ZBPZAHHJROEFGA-LCYFTJDESA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000411","name":"Oximes","chemont_id":"CHEMONTID:0000411","description":"Compounds containing the oxime functional group, with the general structure R1(R2)C=NOH."},"ancestors":["Carbonyl compounds","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Imines","Ketoximes","N-acylimines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oximes","Propargyl-type 1,3-dipolar organic compounds"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004707","name":"Organic nitrogen compounds","chemont_id":"CHEMONTID:0004707","description":"Organic compounds containing a nitrogen atom."},"description":"This compound belongs to the class of organic compounds known as ketoximes. These are organic compounds with the general formula RC(R')=NOH (R,R' = organyl).","substituents":["Ketoxime","N-acylimine","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Carboxylic acid derivative","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003079","name":"Ketoximes","chemont_id":"CHEMONTID:0003079","description":"Organic compounds with the general formula RC(R')=NOH (R,R' = organyl)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003091","name":"N-acylimines","chemont_id":"CHEMONTID:0003091","description":"N-acyl derivatives of imines. Imines are compounds containing an imine functional group, with the general structure RN=CR2 (R = H, hydrocarbyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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 acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acylimine (CHEBI:51517)","dipolar compound (CHEBI:51151)","organooxygen compound (CHEBI:36963)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","ketoxime (CHEBI:24983)","chemical entity (CHEBI:24431)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","imine (CHEBI:24783)","oxygen molecular entity (CHEBI:25806)","oxime (CHEBI:25750)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}