{"id":23901,"npaid":"NPA023901","original_name":"Not named","mol_formula":"C10H13N5O6","mol_weight":"299.2430","exact_mass":"299.0866","inchikey":"PYDYQIZPDUHKRL-HQFWVWBGSA-N","smiles":"C1=NC2=C(N1)C(=O)N(N=N2)[C@H]3[C@@H]([C@H]([C@@H](C(O3)CO)O)O)O","cluster_id":7297,"node_id":36,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H13N5O6/c16-1-3-5(17)6(18)7(19)10(21-3)15-9(20)4-8(13-14-15)12-2-11-4/h2-3,5-7,10,16-19H,1H2,(H,11,12)/t3?,5-,6+,7-,10-/m1/s1","m_plus_h":"300.0939","m_plus_na":"322.0758","origin_reference":{"doi":"10.1021/acs.orglett.7b03736","pmid":29235343,"authors":"Choi, Jae-Hoon; Wu, Jing; Sawada, Azusa; Takeda, Syougo; Takemura, Hirohide; Yogosawa, Kaoru; Hirai, Hirofumi; Kondo, Mitsuru; Sugimoto, Kunihisa; Asakawa, Tomohiro; Inai, Makoto; Kan, Toshiyuki; Kawagishi, Hirokazu","title":"N-Glucosides of Fairy Chemicals, 2-Azahypoxanthine and 2-Aza-8-oxohypoxanthine, in Rice","journal":"Organic Letters","year":2018,"volume":"20","issue":"1","pages":"312-314"},"origin_organism":{"id":984,"type":"Fungus","genus":"Lepista","species":"sordida","taxon":{"id":1433,"name":"Lepista","rank":"genus","taxon_db":"mycobank","external_id":"17943","ncbi_id":64652,"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":1426,"name":"Tricholomataceae","rank":"family","taxon_db":"mycobank","external_id":"80877","ncbi_id":5351}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.7b03736","structure_smiles":"C1=NC2=C(N1)C(=O)N(N=N2)[C@H]3[C@@H]([C@H]([C@@H](C(O3)CO)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0174159"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},"smiles":"[H]C1(CO)O[C@@]([H])(N2N=NC3=C(N=CN3)C2=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])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=PYDYQIZPDUHKRL-HQFWVWBGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000011","name":"Carbohydrates and carbohydrate conjugates","chemont_id":"CHEMONTID:0000011","description":"Monosaccharides, disaccharides, oligosaccharides, polysaccharides, and their derivatives."},"ancestors":["1,2,3-triazines","Alcohols and polyols","Aminotriazines","Azacyclic compounds","Azoles","Carbohydrates and carbohydrate conjugates","Chemical entities","Glycosyl compounds","Glycosylamines","Heteroaromatic compounds","Hexoses","Hydrocarbon derivatives","Imidazoles","Lactams","Monosaccharides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Secondary alcohols","Triazines","Triazinones","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004603","name":"Organic oxygen compounds","chemont_id":"CHEMONTID:0004603","description":"Organic compounds that contain one or more oxygen atoms."},"description":"This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).","substituents":["Hexose monosaccharide","N-glycosyl compound","Triazinone","Amino-1,2,3-triazine","1,2,3-triazine","Triazine","Oxane","Monosaccharide","Heteroaromatic compound","Vinylogous amide","Imidazole","Azole","Secondary alcohol","Lactam","Oxacycle","Azacycle","Organoheterocyclic compound","Polyol","Organic nitrogen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organonitrogen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002203","name":"Glycosylamines","chemont_id":"CHEMONTID:0002203","description":"Compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether)."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002105","name":"Glycosyl compounds","chemont_id":"CHEMONTID:0002105","description":"Carbohydrate derivatives in which a sugar group is bonded through its anomeric carbon to another group via a C-, S-,N-,O-, or Se- glycosidic bond."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001498","name":"Hexoses","chemont_id":"CHEMONTID:0001498","description":"Monosaccharides in which the sugar unit is a is a six-carbon containing moeity."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001920","name":"Triazinones","chemont_id":"CHEMONTID:0001920","description":"Compounds containing a triazine ring which bears a ketone group a carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001693","name":"Aminotriazines","chemont_id":"CHEMONTID:0001693","description":"Organic compounds containing an amino group attached to a triazine 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moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000078","name":"Imidazoles","chemont_id":"CHEMONTID:0000078","description":"Compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hexose (CHEBI:18133)","triazines (CHEBI:38102)","oxanes (CHEBI:46942)","1,2,3-triazines (CHEBI:59099)","enone (CHEBI:51689)","enamine (CHEBI:47989)","imidazoles (CHEBI:24780)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","N-glycosyl compound (CHEBI:21731)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","glycoside (CHEBI:24400)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Purine nucleosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Nucleosides"]}}