{"id":20834,"npaid":"NPA020834","original_name":"Oxetanocin","mol_formula":"C10H13N5O3","mol_weight":"251.2460","exact_mass":"251.1018","inchikey":"LMJVXGOFWKVXAW-OXOINMOOSA-N","smiles":"C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@H](O3)CO)CO","cluster_id":788,"node_id":36,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(2-17)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10-/m1/s1","m_plus_h":"252.1091","m_plus_na":"274.0910","origin_reference":{"doi":"10.7164/antibiotics.39.1626","pmid":3793633,"authors":"Nakamura H; Hasegawa S; Shimada N; Fujii A; Takita T; Iitaka Y","title":"The X-ray structure determination of oxetanocin","journal":"Journal of Antibiotics","year":1986,"volume":"39","issue":"11","pages":"1626-1629"},"origin_organism":{"id":6078,"type":"Bacterium","genus":"Bacillus","species":"megaterium NK84-0218","taxon":{"id":379,"name":"Bacillus","rank":"genus","taxon_db":"lpsn","external_id":"515217","ncbi_id":1386,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":377,"name":"Bacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186817}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.39.1626","structure_smiles":"C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@H](O3)CO)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001725"},{"external_db_name":"npmrd","external_db_code":"NP0021252"}],"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":"[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]1([H])CO","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=LMJVXGOFWKVXAW-OXOINMOOSA-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","Imidazole","Heteroaromatic compound","Oxetane","Oxacycle","Azacycle","Alcohol","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Hydrocarbon derivative","Organopnictogen compound","Organic oxygen compound","Amine","Primary 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/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/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":[{"source":"CHEBI","source_id":"CHEBI:86012","annotations":["primary alcohol","diol","nucleoside analogue","oxetanes"]}],"predicted_chebi_terms":["aminopyrimidine (CHEBI:38338)","imidazoles (CHEBI:24780)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","organic aromatic compound (CHEBI:33659)","oxetanes (CHEBI:38784)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","primary amine (CHEBI:32877)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","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)","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"]}}