{"id":27484,"npaid":"NPA027484","original_name":"3-acetyl-2′-deoxyuridine","mol_formula":"C11H14N2O6","mol_weight":"270.2410","exact_mass":"270.0852","inchikey":"VDXVWUDUXDCDAI-QXFUBDJGSA-N","smiles":"CC(=O)N1C(=O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C1=O","cluster_id":5164,"node_id":3700,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H14N2O6/c1-6(15)13-9(17)2-3-12(11(13)18)10-4-7(16)8(5-14)19-10/h2-3,7-8,10,14,16H,4-5H2,1H3/t7-,8+,10+/m0/s1","m_plus_h":"271.0925","m_plus_na":"293.0744","origin_reference":{"doi":"10.3390/molecules21030324","pmid":27005610,"authors":"Youssef DT; Ibrahim SR; Shaala LA; Mohamed GA; Banjar ZM","title":"New Cerebroside and Nucleoside Derivatives from a Red Sea Strain of the Marine Cyanobacterium Moorea producens.","journal":"Molecules","year":2016,"volume":"21","issue":"3","pages":"324"},"origin_organism":{"id":1121,"type":"Bacterium","genus":"Moorea","species":"producens","taxon":{"id":479,"name":"Moorea","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":1155738,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":473,"name":"Oscillatoriales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1150},{"id":474,"name":"Oscillatoriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1892254}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/molecules21030324","structure_smiles":"CC(=O)N1C(=O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0015296"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000480","name":"Pyrimidine nucleosides","chemont_id":"CHEMONTID:0000480","description":"Compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety."},"smiles":"CC(=O)N1C(=O)C=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C1=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=VDXVWUDUXDCDAI-QXFUBDJGSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002180","name":"Pyrimidine 2'-deoxyribonucleosides","chemont_id":"CHEMONTID:0002180","description":"Compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2."},"ancestors":["Acetamides","Alcohols and polyols","Azacyclic compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyrimidines","Lactams","N-acyl ureas","Nucleosides, nucleotides, and analogues","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Primary alcohols","Pyrimidine 2'-deoxyribonucleosides","Pyrimidine nucleosides","Pyrimidines and pyrimidine derivatives","Pyrimidones","Secondary alcohols","Tetrahydrofurans","Ureas","Ureides","Vinylogous amides"],"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 pyrimidine 2'-deoxyribonucleosides. These are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.","substituents":["Pyrimidine 2'-deoxyribonucleoside","Ureide","Pyrimidone","N-acyl urea","Pyrimidine","Hydropyrimidine","Heteroaromatic compound","Acetamide","Vinylogous amide","Tetrahydrofuran","Urea","Secondary alcohol","Lactam","Oxacycle","Azacycle","Organoheterocyclic compound","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Organonitrogen compound","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002180","name":"Pyrimidine 2'-deoxyribonucleosides","chemont_id":"CHEMONTID:0002180","description":"Compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000291","name":"Pyrimidones","chemont_id":"CHEMONTID:0000291","description":"Compounds that contain a pyrimidine ring, which bears a ketone. 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/C0002023","name":"N-acyl ureas","chemont_id":"CHEMONTID:0002023","description":"Compounds containing an urea bearing a N-acyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002202","name":"Hydropyrimidines","chemont_id":"CHEMONTID:0002202","description":"Compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003890","name":"Vinylogous amides","chemont_id":"CHEMONTID:0003890","description":"Organic compounds containing an amine group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrimidone (CHEBI:38337)","N-acylurea (CHEBI:74266)","pyrimidines (CHEBI:39447)","enone (CHEBI:51689)","enamine (CHEBI:47989)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","acetamides (CHEBI:22160)","secondary alcohol (CHEBI:35681)","lactam (CHEBI:24995)","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)","nucleobase-containing molecular entity (CHEBI:61120)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","organooxygen compound (CHEBI:36963)","ureas (CHEBI:47857)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","pyrimidine nucleoside (CHEBI:26440)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyrimidine nucleosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Nucleosides"]}}