{"id":21153,"npaid":"NPA021153","original_name":"Phenopicolinic acid","mol_formula":"C13H11NO3","mol_weight":"229.2350","exact_mass":"229.0739","inchikey":"SJBFZHNCSGBLEK-UHFFFAOYSA-N","smiles":"C1=CC(=CC=C1CC2=CN=C(C=C2)C(=O)O)O","cluster_id":6619,"node_id":4588,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H11NO3/c15-11-4-1-9(2-5-11)7-10-3-6-12(13(16)17)14-8-10/h1-6,8,15H,7H2,(H,16,17)","m_plus_h":"230.0812","m_plus_na":"252.0631","origin_reference":{"doi":"10.7164/antibiotics.28.477","pmid":1150540,"authors":"Nakamura T; Yasuda H; Obayashi A; Tanabe O; Matsumura S","title":"PHENOPICOLINIC ACID, A NEW MICROBIAL PRODUCT INHIBITING DOPAMINE β-HYDROXYLASE","journal":"Journal of Antibiotics","year":1975,"volume":"28","issue":"6","pages":"477-478"},"origin_organism":{"id":6374,"type":"Fungus","genus":"Paecilomyces","species":"sp. AF2562","taxon":{"id":1248,"name":"Paecilomyces","rank":"genus","taxon_db":"mycobank","external_id":"9196","ncbi_id":33202,"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":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1240,"name":"Trichocomaceae","rank":"family","taxon_db":"mycobank","external_id":"81485","ncbi_id":28568}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.28.477","structure_smiles":"C1=CC(=CC=C1CC2=CN=C(C=C2)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003807"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"OC(=O)C1=NC=C(CC2=CC=C(O)C=C2)C=C1","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=SJBFZHNCSGBLEK-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001322","name":"Pyridinecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001322","description":"Compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","5-alkyl-2-carboxypyrimidines","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Phenols","Pyridine-2-carboxylic acids","Pyridinecarboxylic acids","Pyridinecarboxylic acids and derivatives","Pyridines 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 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the  pyridine ring.","substituents":["5-alkyl-2-carboxypyrimidine","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Benzenoid","Heteroaromatic compound","Carboxylic acid derivative","Carboxylic acid","Azacycle","Organic nitrogen compound","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Organic oxide","Organic oxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004627","name":"5-alkyl-2-carboxypyrimidines","chemont_id":"CHEMONTID:0004627","description":"Pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the  pyridine ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002414","name":"Pyridinecarboxylic acids","chemont_id":"CHEMONTID:0002414","description":"Compounds containing a pyridine ring bearing a carboxylic acid group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004624","name":"Pyridine-2-carboxylic acids","chemont_id":"CHEMONTID:0004624","description":"Compounds containing a pyridine ring bearing a carboxylic acid group at the 2-position."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"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/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/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/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":["phenols (CHEBI:33853)","benzenes (CHEBI:22712)","organic aromatic compound (CHEBI:33659)","carboxylic acid (CHEBI:33575)","organonitrogen heterocyclic compound (CHEBI:38101)","organooxygen compound (CHEBI:36963)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","pyrimidines (CHEBI:39447)","aromatic carboxylic acid (CHEBI:33859)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","nitrogen molecular entity (CHEBI:51143)","pyridines (CHEBI:26421)","pyridinemonocarboxylic acid (CHEBI:26420)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}