{"id":5967,"npaid":"NPA005967","original_name":"Pyrogallol","mol_formula":"C6H6O3","mol_weight":"126.1110","exact_mass":"126.0317","inchikey":"WQGWDDDVZFFDIG-UHFFFAOYSA-N","smiles":"C1=CC(=C(C(=C1)O)O)O","cluster_id":2852,"node_id":234,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H","m_plus_h":"127.0390","m_plus_na":"149.0209","origin_reference":{"doi":"10.1016/0006-3002(58)90422-0","pmid":13535672,"authors":"TANENBAUM, S W; BASSETT, E W","title":"The biosynthesis of patulin. I. Related aromatic substances from Penicillium patulum, strain 2159A","journal":"Biochimica et Biophysica Acta","year":1958,"volume":"28","issue":"1","pages":"21"},"origin_organism":{"id":1434,"type":"Fungus","genus":"Penicillium","species":"patulum","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"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":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0006-3002(58)90422-0","structure_smiles":"C1=CC(=C(C(=C1)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121988%Pyrogallol - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006678413%PYROGALLOL%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006678538%PYROGALLOL%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006680454%PYROGALLOL%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006680509%PYROGALLOL%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006680646%PYROGALLOL%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006680744%PYROGALLOL%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006680761%PYROGALLOL%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006682216%PYROGALLOL%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121970%Pyrogallol - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121972%Pyrogallol - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121975%Pyrogallol - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121977%Pyrogallol - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121979%Pyrogallol - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121981%Pyrogallol - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121983%Pyrogallol - 40.0 eV%1"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00006121985%Pyrogallol - 40.0 eV%1"},{"external_db_name":"npmrd","external_db_code":"NP0004774"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"OC1=CC=CC(O)=C1O","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=WQGWDDDVZFFDIG-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001310","name":"Benzenetriols and derivatives","chemont_id":"CHEMONTID:0001310","description":"Organic compounds containing three hydroxyl groups attached to a benzene ring."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","5-unsubstituted pyrrogallols","Alcohols and polyols","Benzene and substituted derivatives","Benzenetriols and derivatives","Benzenoids","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols","Polyols","Pyrogallols and derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as 5-unsubstituted pyrrogallols. These are pyrrogallols that are unsubstituted at th5-position of the benzene ring.","substituents":["5-unsubstituted pyrrogallol","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Polyol","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004657","name":"5-unsubstituted pyrrogallols","chemont_id":"CHEMONTID:0004657","description":"Pyrrogallols that are unsubstituted at th5-position of the benzene ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000397","name":"Pyrogallols and derivatives","chemont_id":"CHEMONTID:0000397","description":"Compounds containing a 1,2,3-trihydroxybenzene moiety."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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 homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:16164","annotations":["benzenetriol"]},{"source":"KEGG","source_id":"C01108","annotations":["Gallotannins"]},{"source":"META CYC","source_id":"PYROGALLOL","annotations":["a small molecule"]}],"predicted_chebi_terms":["phenols (CHEBI:33853)","benzenes (CHEBI:22712)","polyol (CHEBI:26191)","organic molecule (CHEBI:72695)","benzenetriol (CHEBI:22707)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}