{"id":21395,"npaid":"NPA021395","original_name":"Ascamycin","mol_formula":"C13H18ClN7O7S","mol_weight":"451.8490","exact_mass":"451.0677","inchikey":"LZMCAAGVMFMSKC-UJYPAJPOSA-N","smiles":"C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@H](O1)N2C=NC3=C2N=C(N=C3N)Cl)O)O)N","cluster_id":6584,"node_id":4563,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H18ClN7O7S/c1-4(15)11(24)20-29(25,26)27-2-5-7(22)8(23)12(28-5)21-3-17-6-9(16)18-13(14)19-10(6)21/h3-5,7-8,12,22-23H,2,15H2,1H3,(H,20,24)(H2,16,18,19)/t4-,5+,7+,8+,12-/m0/s1","m_plus_h":"452.0750","m_plus_na":"474.0569","origin_reference":{"doi":"10.7164/antibiotics.37.670","pmid":6547710,"authors":"Isono K; Uramoto M; Kusakabe H; Miyata N; Koyama T; Ubukata M; Sethi SK; McCloskey JA","title":"Ascamycin and dealanylascamycin, nucleoside antibiotics from Streptomyces sp.","journal":"Journal of Antibiotics","year":1984,"volume":"37","issue":"6","pages":"670-672"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.7164/antibiotics.37.670","structure_smiles":"C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@H](O1)N2C=NC3=C2N=C(N=C3N)Cl)O)O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021884"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000479","name":"Purine nucleosides","chemont_id":"CHEMONTID:0000479","description":"Compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety."},"smiles":"[H][C@@](C)(N)C(O)=NS(=O)(=O)OC[C@@]1([H])O[C@]([H])(N2C=NC3=C(N)N=C(Cl)N=C23)[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=LZMCAAGVMFMSKC-UJYPAJPOSA-N","subclass":null,"ancestors":["1,2-diols","2-halopyrimidines","6-aminopurines","Alcohols and polyols","Amines","Aminopyrimidines and derivatives","Aryl chlorides","Aryl halides","Azacyclic compounds","Azoles","Carbohydrates and carbohydrate conjugates","Chemical entities","Diazines","Glycosyl compounds","Glycosylamines","Halopyrimidines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazopyrimidines","Imidolactams","Monoalkylamines","Monosaccharides","N-substituted imidazoles","Nucleosides, nucleotides, and analogues","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pentoses","Polyols","Primary amines","Purine nucleosides","Purines and purine derivatives","Pyrimidines and pyrimidine derivatives","Secondary alcohols","Substituted imidazoles","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000289","name":"Nucleosides, nucleotides, and analogues","chemont_id":"CHEMONTID:0000289","description":"Compounds containing a nucleobase linked to a ribose or deoxyribose sugar via a beta-glycosidic linkage. The ribose or deoxyribose moiety bears at least a phosphate group in case of nucleotides."},"description":"This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.","substituents":["Purine nucleoside","N-glycosyl compound","Glycosyl compound","Pentose monosaccharide","6-aminopurine","Purine","Imidazopyrimidine","2-halopyrimidine","Halopyrimidine","Aminopyrimidine","Imidolactam","Pyrimidine","N-substituted imidazole","Monosaccharide","Aryl halide","Aryl chloride","Heteroaromatic compound","Tetrahydrofuran","Organic sulfuric acid or derivatives","Imidazole","Azole","Secondary alcohol","1,2-diol","Oxacycle","Azacycle","Organoheterocyclic compound","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary amine","Organooxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Primary aliphatic amine","Amine","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000479","name":"Purine nucleosides","chemont_id":"CHEMONTID:0000479","description":"Compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety."},"intermediate_nodes":[],"alternative_parents":[{"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)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001497","name":"Pentoses","chemont_id":"CHEMONTID:0001497","description":"Monosaccharides in which the carbohydrate moiety contains five carbon atoms."},{"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."},{"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/C0004531","name":"2-halopyrimidines","chemont_id":"CHEMONTID:0004531","description":"Aromatic compounds containing a pyrimidine ring substituted at the 2-position with a halogen atom."},{"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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000403","name":"Organic sulfuric acids and derivatives","chemont_id":"CHEMONTID:0000403","description":"Organic compounds containing the sulfuric acid or a derivative thereof."},{"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/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"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":["N-glycosyl compound (CHEBI:21731)","pentose (CHEBI:25901)","6-aminopurines (CHEBI:20706)","aminopyrimidine (CHEBI:38338)","pyrimidines (CHEBI:39447)","organohalogen compound (CHEBI:36684)","imidazoles (CHEBI:24780)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","organochlorine compound (CHEBI:36683)","oxolanes (CHEBI:26912)","sulfuric acid derivative (CHEBI:37826)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","purine nucleoside (CHEBI:26394)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","glycoside (CHEBI:24400)","monosaccharide (CHEBI:35381)","organic heterocyclic compound (CHEBI:24532)","imidazopyrimidine (CHEBI:35875)","purines (CHEBI:26401)","diazines (CHEBI:38313)","azole (CHEBI:68452)","haloarene (CHEBI:50887)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","nucleobase-containing molecular entity (CHEBI:61120)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Purine nucleosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Nucleosides"]}}