{"id":17000,"npaid":"NPA017000","original_name":"Termitomycamide E","mol_formula":"C26H41NO2","mol_weight":"399.6190","exact_mass":"399.3137","inchikey":"JTSNNDBVDQFVEG-HZJYTTRNSA-N","smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCC1=CC=C(C=C1)O","cluster_id":248,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(29)27-23-22-24-18-20-25(28)21-19-24/h6-7,9-10,18-21,28H,2-5,8,11-17,22-23H2,1H3,(H,27,29)/b7-6-,10-9-","m_plus_h":"400.3210","m_plus_na":"422.3029","origin_reference":{"doi":"10.1021/ol102186p","pmid":20936815,"authors":"Choi, Jae-Hoon; Maeda, Kohei; Nagai, Kaoru; Harada, Etsuko; Kawade, Mitsuo; Hirai, Hirofumi; Kawagishi, Hirokazu","title":"Termitomycamides A to E, fatty acid amides isolated from the mushroom Termitomyces titanicus, suppress endoplasmic reticulum stress","journal":"Organic Letters","year":2010,"volume":"12","issue":"21","pages":"5012-5015"},"origin_organism":{"id":1707,"type":"Fungus","genus":"Termitomyces","species":"titanicus","taxon":{"id":1473,"name":"Termitomyces","rank":"genus","taxon_db":"mycobank","external_id":"18637","ncbi_id":71927,"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":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1470,"name":"Lyophyllaceae","rank":"family","taxon_db":"mycobank","external_id":"80005","ncbi_id":930979}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ol102186p","structure_smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCC1=CC=C(C=C1)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00012161832%Suspect related to Termitomycamide E (predicted molecular formula SIRIUS: C25H43N3O4 / BUDDY: C30H43NO2) with delta m/z 50.016 (putative explanation: Pro->Phe substitution|unspecified; atomic difference: 4C,2H|4C,2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001622%Suspect related to Termitomycamide E (predicted molecular formula: C23H39NO2) with delta m/z -38.015 (putative explanation: Dealkyneation, dealkylation+aromatic ring opening; atomic difference: -3C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001623%Suspect related to Termitomycamide E (predicted molecular formula: C24H39NO2) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001624%Suspect related to Termitomycamide E (predicted molecular formula: C26H41NO) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001625%Suspect related to Termitomycamide E (predicted molecular formula: C26H43NO2) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001626%Suspect related to Termitomycamide E (predicted molecular formula: C26H43NO3) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001627%Suspect related to Termitomycamide E (predicted molecular formula: C28H41NO2) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001628%Suspect related to Termitomycamide E (predicted molecular formula: C24H42O6) with delta m/z 26.969 (putative explanation: unspecified; atomic difference: unspecified)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00010001629%Suspect related to Termitomycamide E (predicted molecular formula: C25H43N3O4) with delta m/z 50.016 (putative explanation: Pro->Phe substitution|unspecified; atomic difference: 4C,2H|4C,2H)%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012161825%Suspect related to Termitomycamide E (predicted molecular formula SIRIUS: C23H39NO2 / BUDDY: C23H39NO2) with delta m/z -38.015 (putative explanation: Dealkyneation, dealkylation+aromatic ring opening; atomic difference: -3C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012161826%Suspect related to Termitomycamide E (predicted molecular formula SIRIUS: C24H39NO2 / BUDDY: C24H39NO2) with delta m/z -26.015 (putative explanation: Alkyl loss (typically partial loss from ring)|Pro->Ala substitution; atomic difference: -2C,-2H|-2C,-2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012161827%Suspect related to Termitomycamide E (predicted molecular formula SIRIUS: C26H41NO / BUDDY: C26H41NO) with delta m/z -15.995 (putative explanation: Ser->Ala substitution|Tyr->Phe substitution|reduction; atomic difference: -1O|-1O|-1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012161828%Suspect related to Termitomycamide E (predicted molecular formula SIRIUS: C26H43NO2 / BUDDY: C26H43NO2) with delta m/z 2.016 (putative explanation: Pro->Val substitution|reduction; atomic difference: 2H|2H) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012161829%Suspect related to Termitomycamide E (predicted molecular formula SIRIUS: C26H43NO3 / BUDDY: C26H43NO3) with delta m/z 18.01 (putative explanation: Proline oxidation to 5-hydroxy-2-aminovaleric acid|water; atomic difference: 2H,1O|2H,1O) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012161830%Suspect related to Termitomycamide E (predicted molecular formula SIRIUS: C28H41NO2 / BUDDY: C28H41NO2) with delta m/z 24.0 (putative explanation: unspecified; atomic difference: 2C) [M+H]+%4"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00012161831%Suspect related to Termitomycamide E (predicted molecular formula SIRIUS: C24H42O6 / BUDDY: C20H38N6O4) with delta m/z 26.969 (putative explanation: unspecified; atomic difference: unspecified) [M+H]+%4"},{"external_db_name":"npmrd","external_db_code":"NP0009499"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NCCC1=CC=C(O)C=C1","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=JTSNNDBVDQFVEG-HZJYTTRNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Lipids and lipid-like molecules","N-acyl amines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenols","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.","substituents":["1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Fatty amide","Fatty acyl","N-acyl-amine","Carboxamide group","Secondary carboxylic acid amide","Carboxylic acid derivative","Organic nitrogen compound","Organonitrogen compound","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["fatty amide (CHEBI:29348)","benzenes (CHEBI:22712)","carboxamide (CHEBI:37622)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","chemical entity (CHEBI:24431)","lipid (CHEBI:18059)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["N-acyl amines"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty amides"]}}