{"id":23899,"npaid":"NPA023899","original_name":"Not named","mol_formula":"C10H13N5O7","mol_weight":"315.2420","exact_mass":"315.0815","inchikey":"KAGVZIJBPBOMSC-SSHSWUQBSA-N","smiles":"C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NN=N3)NC2=O)O)O)O)O","cluster_id":7298,"node_id":36,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H13N5O7/c16-1-2-4(17)5(18)6(19)9(22-2)15-7-3(11-10(15)21)8(20)13-14-12-7/h2,4-6,9,16-19H,1H2,(H,11,21)(H,12,13,20)/t2-,4-,5+,6-,9-/m1/s1","m_plus_h":"316.0888","m_plus_na":"338.0707","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":"C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NN=N3)NC2=O)O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0279425"}],"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":"OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C(O)=NC2=C1N=NN=C2O","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=KAGVZIJBPBOMSC-SSHSWUQBSA-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","Monosaccharides","N-substituted imidazoles","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxanes","Polyols","Primary alcohols","Secondary alcohols","Substituted imidazoles","Triazines"],"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","Amino-1,2,3-triazine","1,2,3-triazine","Triazine","Oxane","N-substituted imidazole","Monosaccharide","Heteroaromatic compound","Imidazole","Azole","Secondary alcohol","Oxacycle","Azacycle","Organoheterocyclic compound","Polyol","Organic nitrogen compound","Organopnictogen compound","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/C0001693","name":"Aminotriazines","chemont_id":"CHEMONTID:0001693","description":"Organic compounds containing an amino group attached to a triazine ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002012","name":"Oxanes","chemont_id":"CHEMONTID:0002012","description":"Compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002311","name":"N-substituted imidazoles","chemont_id":"CHEMONTID:0002311","description":"Heterocyclic compounds containing an imidazole ring substituted at position 1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004106","name":"1,2,3-triazines","chemont_id":"CHEMONTID:0004106","description":"Compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 3."},{"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/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 functional group, with the general structure RCOH (R=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"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/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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hexose (CHEBI:18133)","triazines (CHEBI:38102)","oxanes (CHEBI:46942)","imidazoles (CHEBI:24780)","1,2,3-triazines (CHEBI:59099)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","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 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"]}}