{"id":24190,"npaid":"NPA024190","original_name":"(E)-6-((2-amino-4,5-dimethylphenyl)imino)dihydropyrimidine-2,4,5(3H)-trione","mol_formula":"C12H12N4O3","mol_weight":"260.2530","exact_mass":"260.0909","inchikey":"YTTLBEKULJETJA-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C=C1C)N=C2C(=O)C(=O)NC(=O)N2)N","cluster_id":7401,"node_id":5063,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H12N4O3/c1-5-3-7(13)8(4-6(5)2)14-10-9(17)11(18)16-12(19)15-10/h3-4H,13H2,1-2H3,(H2,14,15,16,18,19)","m_plus_h":"261.0982","m_plus_na":"283.0801","origin_reference":{"doi":"10.1080/10286020.2017.1311870","pmid":28395537,"authors":"Lu, Xiao-Jie; Feng, Bao-Min; Chen, Shao-Fei; Zhao, Dan; Chen, Gang; Wang, Hai-Feng; Pei, Yue-Hu","title":"Three new amino acid derivatives from edible mushroom Pleurotus ostreatus","journal":"Journal of Asian Natural Products Research","year":2017,"volume":"19","issue":"12","pages":"1160-1171"},"origin_organism":{"id":3084,"type":"Fungus","genus":"Pleurotus","species":"ostreatus","taxon":{"id":1467,"name":"Pleurotus","rank":"genus","taxon_db":"mycobank","external_id":"18308","ncbi_id":5320,"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":1465,"name":"Pleurotaceae","rank":"family","taxon_db":"mycobank","external_id":"81191","ncbi_id":104366}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/10286020.2017.1311870","structure_smiles":"CC1=CC(=C(C=C1C)N=C2C(=O)C(=O)NC(=O)N2)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"CC1=CC(N)=C(C=C1C)N=C1N=C(O)N=C(O)C1=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=YTTLBEKULJETJA-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004208","name":"Xylenes","chemont_id":"CHEMONTID:0004208","description":"Aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups."},"ancestors":["Amines","Aniline and substituted anilines","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Chemical entities","Cyclic ketones","Diazines","Hydrocarbon derivatives","Hydropyrimidines","Ketones","Organic 1,3-dipolar compounds","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Pyrimidines and pyrimidine derivatives","Xylenes","o-Xylenes"],"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 o-xylenes. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["anilines (CHEBI:22562)","pyrimidines (CHEBI:39447)","cyclic ketone (CHEBI:3992)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","primary amine (CHEBI:32877)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","xylene (CHEBI:27338)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","ketone (CHEBI:17087)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Imidazole alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Histidine alkaloids"]}}