{"id":18537,"npaid":"NPA018537","original_name":"Albucidin","mol_formula":"C9H11N5O2","mol_weight":"221.2200","exact_mass":"221.0913","inchikey":"QNROWADMDDKKHX-UHFFFAOYSA-N","smiles":"C1C(OC1N2C=NC3=C2N=CN=C3N)CO","cluster_id":788,"node_id":36,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H11N5O2/c10-8-7-9(12-3-11-8)14(4-13-7)6-1-5(2-15)16-6/h3-6,15H,1-2H2,(H2,10,11,12)","m_plus_h":"222.0986","m_plus_na":"244.0805","origin_reference":{"doi":"10.1038/ja.2009.11","pmid":19247393,"authors":"Hahn, Donald R.; Graupner, Paul R.; Chapin, Eleanor; Gray, John; Heim; Gilbert, Jeffrey R.; Gerwick, B. Clifford","title":"Albucidin: A novel bleaching herbicide from Streptomyces albus subsp. chlorinus NRRL B-24108","journal":"Journal of Antibiotics","year":2009,"volume":"62","issue":"4","pages":"191-194"},"origin_organism":{"id":5416,"type":"Bacterium","genus":"Streptomyces","species":"albus subsp. chlorinus NRRL B-24108","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2009.11","structure_smiles":"C1C(OC1N2C=NC3=C2N=CN=C3N)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008322"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001797","name":"Imidazopyrimidines","chemont_id":"CHEMONTID:0001797","description":"Organic polycyclic compounds containing an imidazole ring fused to a pyrimidine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},"smiles":"NC1=NC=NC2=C1N=CN2C1CC(CO)O1","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=QNROWADMDDKKHX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000245","name":"Purines and purine derivatives","chemont_id":"CHEMONTID:0000245","description":"Aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring."},"ancestors":["6-aminopurines","Alcohols and polyols","Amines","Aminopyrimidines and derivatives","Azacyclic compounds","Azoles","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazopyrimidines","Imidolactams","N-substituted imidazoles","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxetanes","Primary alcohols","Primary amines","Purines and purine derivatives","Pyrimidines and pyrimidine derivatives","Substituted imidazoles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.","substituents":["6-aminopurine","Aminopyrimidine","N-substituted imidazole","Imidolactam","Pyrimidine","Azole","Heteroaromatic compound","Imidazole","Oxetane","Azacycle","Oxacycle","Primary alcohol","Organic nitrogen compound","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxygen compound","Amine","Alcohol","Primary amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002987","name":"6-aminopurines","chemont_id":"CHEMONTID:0002987","description":"Purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001262","name":"Aminopyrimidines and derivatives","chemont_id":"CHEMONTID:0001262","description":"Organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"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/C0003886","name":"Imidolactams","chemont_id":"CHEMONTID:0003886","description":"Cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom."},{"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/C0000070","name":"Oxetanes","chemont_id":"CHEMONTID:0000070","description":"Compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three carbon atoms."},{"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/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl group."},{"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/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":["aminopyrimidine (CHEBI:38338)","imidazoles (CHEBI:24780)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","organosulfur compound (CHEBI:33261)","organic aromatic compound (CHEBI:33659)","oxetanes (CHEBI:38784)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","primary amine (CHEBI:32877)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","6-aminopurines (CHEBI:20706)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","azole (CHEBI:68452)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","imidazopyrimidine (CHEBI:35875)","purines (CHEBI:26401)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Purine nucleosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Nucleosides"]}}