{"id":24101,"npaid":"NPA024101","original_name":"Confluenine E","mol_formula":"C14H26N2O5","mol_weight":"302.3710","exact_mass":"302.1842","inchikey":"FLPLKVHLPJZQBT-KBUXXUECSA-N","smiles":"CC[C@H](C)[C@H](C(=O)OCC)N(C(=O)/C(=N\\O)/[C@@H](C)CC)O","cluster_id":7378,"node_id":5052,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H26N2O5/c1-6-9(4)11(15-19)13(17)16(20)12(10(5)7-2)14(18)21-8-3/h9-10,12,19-20H,6-8H2,1-5H3/b15-11-/t9-,10-,12+/m0/s1","m_plus_h":"303.1915","m_plus_na":"325.1734","origin_reference":{"doi":"10.1016/j.tetlet.2018.07.033","pmid":null,"authors":"Zhang, Shuai-Bing; Huang, Ying; Chen, He-Ping; Li, Zheng-Hui; Wu, Bin; Feng, Tao; Liu, Ji-Kai","title":"Confluenines A–F, N-oxidized L-isoleucine derivatives from the edible mushroom Albatrellus confluens","journal":"Tetrahedron Letters","year":2018,"volume":"59","issue":"34","pages":"3262-3266"},"origin_organism":{"id":1160,"type":"Fungus","genus":"Albatrellus","species":"confluens","taxon":{"id":1490,"name":"Albatrellus","rank":"genus","taxon_db":"mycobank","external_id":"17035","ncbi_id":68750,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1489,"name":"Albatrellaceae","rank":"family","taxon_db":"mycobank","external_id":"80437","ncbi_id":68749}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.tetlet.2018.07.033","structure_smiles":"CC[C@H](C)[C@H](C(=O)OCC)N(C(=O)/C(=N\\O)/[C@@H](C)CC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0182821"}],"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":"CCOC(=O)[C@@H]([C@@H](C)CC)N(O)C(=O)C(=N/O)\\[C@@H](C)CC","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=FLPLKVHLPJZQBT-KBUXXUECSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["Alpha amino acid esters","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty acid esters","Hydrocarbon derivatives","Hydroxamic acids","Isoleucine and derivatives","Ketoximes","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oximes","Primary carboxylic acid amides"],"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 isoleucine and derivatives. 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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":["alpha-amino acid ester (CHEBI:46874)","fatty acid ester (CHEBI:35748)","ketoxime (CHEBI:24983)","hydroxamic acid (CHEBI:24650)","carboxylic ester (CHEBI:33308)","carbonyl compound (CHEBI:36586)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","isoleucine derivative (CHEBI:24899)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","lipid (CHEBI:18059)","nitrogen molecular entity (CHEBI:51143)","oxime (CHEBI:25750)","amide (CHEBI:32988)","carboxamide (CHEBI:37622)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty esters (FA07)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}