{"id":16035,"npaid":"NPA016035","original_name":"Leutinacin","mol_formula":"C9H11N5O4","mol_weight":"253.2180","exact_mass":"253.0811","inchikey":"LIEMBEWXEZJEEZ-INEUFUBQSA-N","smiles":"C1=NC2=C(C(=N1)N)N=CN2C[C@H]([C@H](C(=O)O)O)O","cluster_id":2002,"node_id":1607,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1","m_plus_h":"254.0884","m_plus_na":"276.0703","origin_reference":{"doi":"10.1007/bf01897467","pmid":5391883,"authors":"Chibata, I; Okumura, K; Takeyama, S; Kotera, K","title":"Lentinacin: a new hypocholesterolemic substance in Lentinus edodes","journal":"Experientia","year":1969,"volume":"25","issue":"12","pages":"1237-1238"},"origin_organism":{"id":2879,"type":"Fungus","genus":"Lentinus","species":"edodes","taxon":{"id":1560,"name":"Lentinus","rank":"genus","taxon_db":"mycobank","external_id":"17925","ncbi_id":5357,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1511,"name":"Polyporales","rank":"order","taxon_db":"mycobank","external_id":"90565","ncbi_id":5303},{"id":1548,"name":"Polyporaceae","rank":"family","taxon_db":"mycobank","external_id":"81203","ncbi_id":5317}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1007/bf01897467","structure_smiles":"C1=NC2=C(C(=N1)N)N=CN2C[C@H]([C@H](C(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021613"}],"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=CN2C[C@@H](O)[C@@H](O)C(O)=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=LIEMBEWXEZJEEZ-INEUFUBQSA-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":["1,2-diols","6-aminopurines","Alcohols and polyols","Alpha hydroxy acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminopyrimidines and derivatives","Azacyclic compounds","Azoles","Beta hydroxy acids and derivatives","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diazines","Heteroaromatic compounds","Hydrocarbon derivatives","Hydroxy acids and derivatives","Imidazoles","Imidazopyrimidines","Imidolactams","Monocarboxylic acids and derivatives","Monosaccharides","N-substituted imidazoles","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyols","Primary amines","Purines and purine derivatives","Pyrimidines and pyrimidine derivatives","Secondary alcohols","Substituted imidazoles","Sugar acids and derivatives"],"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","Beta-hydroxy acid","Sugar acid","Alpha-hydroxy acid","Hydroxy acid","Monosaccharide","N-substituted imidazole","Pyrimidine","Imidolactam","Heteroaromatic compound","Azole","Imidazole","Secondary alcohol","Amino acid","Amino acid or derivatives","1,2-diol","Azacycle","Monocarboxylic acid or derivatives","Carboxylic acid derivative","Carboxylic acid","Amine","Organic nitrogen compound","Carbonyl group","Organopnictogen compound","Alcohol","Organic oxygen compound","Organic oxide","Organonitrogen compound","Organooxygen compound","Primary amine","Hydrocarbon derivative","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/C0000215","name":"Sugar acids and derivatives","chemont_id":"CHEMONTID:0000215","description":"Compounds containing a saccharide unit which bears a carboxylic acid group."},{"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/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001359","name":"Alpha hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001359","description":"Organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon."},{"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/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"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/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/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"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/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/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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbohydrates and carbohydrate derivatives (CHEBI:78616)","aminopyrimidine (CHEBI:38338)","3-hydroxy carboxylic acid (CHEBI:61355)","hydroxy monocarboxylic acid (CHEBI:35868)","imidazoles (CHEBI:24780)","monosaccharide (CHEBI:35381)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","amino acid (CHEBI:33709)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary amine (CHEBI:32877)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","6-aminopurines (CHEBI:20706)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","hydroxy carboxylic acid (CHEBI:24669)","azole (CHEBI:68452)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","imidazopyrimidine (CHEBI:35875)","purines (CHEBI:26401)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}