{"id":23840,"npaid":"NPA023840","original_name":"Pseudallicin D","mol_formula":"C40H59NO5","mol_weight":"633.9140","exact_mass":"633.4393","inchikey":"VIDGNJPCBMOYMK-FPYCVEBQSA-N","smiles":"CC[C@@H](C)C[C@@H](C)C=CCC[C@H]([C@H](CC1=CC=C(C=C1)O)N(C)C2=C[C@@]3(CCC(=C)[C@H](C3)[C@H](C)C(=O)CCC=C(C)C)OC2=O)O","cluster_id":7278,"node_id":4990,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C40H59NO5/c1-9-28(4)23-29(5)14-10-11-15-38(44)35(24-32-17-19-33(42)20-18-32)41(8)36-26-40(46-39(36)45)22-21-30(6)34(25-40)31(7)37(43)16-12-13-27(2)3/h10,13-14,17-20,26,28-29,31,34-35,38,42,44H,6,9,11-12,15-16,21-25H2,1-5,7-8H3/t28-,29+,31+,34+,35+,38-,40+/m1/s1","m_plus_h":"634.4466","m_plus_na":"656.4285","origin_reference":{"doi":"10.1021/acs.orglett.7b01671","pmid":28708403,"authors":"Sorres, Jonathan; Nirma, Charlotte; Eparvier, Véronique; Stien, Didier","title":"Pseudallicins A-D: Four Complex Ovalicin Derivatives from Pseudallescheria boydii SNB-CN85","journal":"Organic Letters","year":2017,"volume":"19","issue":"15","pages":"3978-3981"},"origin_organism":{"id":8276,"type":"Fungus","genus":"Pseudallescheria","species":"boydii SNB-CN85","taxon":{"id":886,"name":"Pseudallescheria","rank":"genus","taxon_db":"mycobank","external_id":"4403","ncbi_id":5596,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":880,"name":"Microascales","rank":"order","taxon_db":"mycobank","external_id":"90484","ncbi_id":5592},{"id":881,"name":"Microascaceae","rank":"family","taxon_db":"mycobank","external_id":"81001","ncbi_id":5593}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.7b01671","structure_smiles":"CC[C@@H](C)C[C@@H](C)C=CCC[C@H]([C@H](CC1=CC=C(C=C1)O)N(C)C2=C[C@@]3(CCC(=C)[C@H](C3)[C@H](C)C(=O)CCC=C(C)C)OC2=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016788"}],"classyfire":{"class":{"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."},"smiles":"[H][C@@](C)(CC)C[C@@]([H])(C)C=CCC[C@@]([H])(O)[C@]([H])(CC1=CC=C(O)C=C1)N(C)C1=C[C@@]2(CCC(=C)[C@]([H])(C2)[C@]([H])(C)C(=O)CCC=C(C)C)OC1=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=VIDGNJPCBMOYMK-FPYCVEBQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000186","name":"Phenethylamines","chemont_id":"CHEMONTID:0000186","description":"Compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine."},"ancestors":["1,2-aminoalcohols","1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkanolamines","Alpha amino acids and derivatives","Alpha,beta-unsaturated carboxylic esters","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Aralkylamines","Benzene and substituted derivatives","Benzenoids","Butenolides","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dihydrofurans","Enamines","Enoate esters","Furanones","Hydrocarbon derivatives","Ketones","Lactones","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Phenethylamines","Phenols","Secondary alcohols","Tertiary amines","Trialkylamines"],"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 amphetamines and derivatives. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","aralkylamine (CHEBI:18000)","phenols (CHEBI:33853)","butenolide (CHEBI:50523)","enoate ester (CHEBI:51702)","tertiary amino compound (CHEBI:50996)","secondary alcohol (CHEBI:35681)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","amino alcohol (CHEBI:22478)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","enamine (CHEBI:47989)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","amphetamines (CHEBI:35338)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","dihydrofuran (CHEBI:51659)","furans (CHEBI:24129)","cyclic ketone (CHEBI:3992)","carboxylic ester (CHEBI:33308)","alpha,beta-unsaturated carboxylic ester (CHEBI:51737)","tertiary amine (CHEBI:32876)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Open-chain polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Linear polyketides"]}}