{"id":32867,"npaid":"NPA032867","original_name":"8-oxo-isopentenyladenine","mol_formula":"C10H13N5O","mol_weight":"219.2480","exact_mass":"219.1120","inchikey":"OVXPEDNPPMVUNR-UHFFFAOYSA-N","smiles":"CC(C)=CCNC1=NC=NC2=C1[NH]C(=O)[NH]2","cluster_id":9493,"node_id":6352,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H13N5O/c1-6(2)3-4-11-8-7-9(13-5-12-8)15-10(16)14-7/h3,5H,4H2,1-2H3,(H3,11,12,13,14,15,16)","m_plus_h":"220.1193","m_plus_na":"242.1012","origin_reference":{"doi":"10.1111/mpp.12593","pmid":28802024,"authors":"Sørensen, Jens Laurids; Benfield, Aurelie H.; Wollenberg, Rasmus Dam; Westphal, Klaus; Wimmer, Reinhard; Nielsen, Mikkel Rank; Nielsen, Kristian Fog; Carere, Jason; Covarelli, Lorenzo; Beccari, Giovanni; Powell, Jonathan; Yamashino, Takafumi; Kogler, Herbert; Sondergaard, Teis Esben; Gardiner, Donald Max","title":"The cereal pathogen Fusarium pseudograminearum produces a new class of active cytokinins during infection","journal":"Molecular Plant Pathology","year":2018,"volume":"19","issue":"5","pages":"1140-1154"},"origin_organism":{"id":10651,"type":"Fungus","genus":"Fusarium","species":"pseudograminearum CS3096","taxon":{"id":927,"name":"Fusarium","rank":"genus","taxon_db":"mycobank","external_id":"8284","ncbi_id":5506,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":921,"name":"Nectriaceae","rank":"family","taxon_db":"mycobank","external_id":"81059","ncbi_id":110618}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1111/mpp.12593","structure_smiles":"CC(C)=CCNC1=NC=NC2=C1[NH]C(=O)[NH]2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002163"}],"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":"CC(C)=CCNC1=NC=NC2=C1NC(=O)N2","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=OVXPEDNPPMVUNR-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-alkylaminopurines","6-aminopurines","Amidines","Amines","Aminopyrimidines and derivatives","Azacyclic compounds","Azoles","Azolines","Carboximidamides","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazolines","Imidazopyrimidines","Imidolactams","Organic 1,3-dipolar compounds","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","Propargyl-type 1,3-dipolar organic compounds","Purines and purine derivatives","Purinones","Pyrimidines and pyrimidine derivatives","Secondary alkylarylamines","Secondary amines","Ureas"],"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-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.","substituents":["6-alkylaminopurine","Purinone","Aminopyrimidine","Pyrimidine","Imidolactam","Azole","Imidazole","Heteroaromatic compound","Urea","Azacycle","Organic oxide","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Organic nitrogen compound","Amine","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003454","name":"6-alkylaminopurines","chemont_id":"CHEMONTID:0003454","description":"Compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring."},"intermediate_nodes":[{"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."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000597","name":"Purinones","chemont_id":"CHEMONTID:0000597","description":"Purines in which the purine moiety bears a C=O group. 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/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/C0000078","name":"Imidazoles","chemont_id":"CHEMONTID:0000078","description":"Compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms."},{"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/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002449","name":"Amines","chemont_id":"CHEMONTID:0002449","description":"Compounds formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups, and having the general structures RNH2 (primary amines), R2NH (secondary amines), R3N (tertiary amines)."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["oxopurine (CHEBI:25810)","aminopyrimidine (CHEBI:38338)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","organosulfur compound (CHEBI:33261)","imidazoles (CHEBI:24780)","organic aromatic compound (CHEBI:33659)","ureas (CHEBI:47857)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","amine (CHEBI:32952)","thiopurine (CHEBI:35666)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","imidazopyrimidine (CHEBI:35875)","purines (CHEBI:26401)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","azole (CHEBI:68452)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","6-aminopurines (CHEBI:20706)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}