{"id":8060,"npaid":"NPA008060","original_name":"3-(1′-Hydroxypentyl)phenol","mol_formula":"C11H16O2","mol_weight":"180.2470","exact_mass":"180.1150","inchikey":"RUMUPMSZUNLFBX-UHFFFAOYSA-N","smiles":"CCCCC(C1=CC(=CC=C1)O)O","cluster_id":3502,"node_id":608,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H16O2/c1-2-3-7-11(13)9-5-4-6-10(12)8-9/h4-6,8,11-13H,2-3,7H2,1H3","m_plus_h":"181.1223","m_plus_na":"203.1042","origin_reference":{"doi":"10.1021/np000617u","pmid":11421752,"authors":"Hein; Gloer; Koster; Malloch","title":"Bombardolides: New antifungal and antibacterial γ,-lactones from the coprophilous fungus Bombardioidea anartia","journal":"Journal of Natural Products","year":2001,"volume":"64","issue":"6","pages":"809-812"},"origin_organism":{"id":3566,"type":"Fungus","genus":"Bombardioidea","species":"anartia","taxon":{"id":1052,"name":"Bombardioidea","rank":"genus","taxon_db":"mycobank","external_id":"619","ncbi_id":252185,"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":1050,"name":"Sordariales","rank":"order","taxon_db":"mycobank","external_id":"90499","ncbi_id":5139},{"id":1051,"name":"Lasiosphaeriaceae","rank":"family","taxon_db":"mycobank","external_id":"80930","ncbi_id":42302}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np000617u","structure_smiles":"CCCCC(C1=CC(=CC=C1)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003699"}],"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":"CCCCC(O)C1=CC(O)=CC=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=RUMUPMSZUNLFBX-UHFFFAOYSA-N","subclass":{"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."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Chemical entities","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenols","Secondary alcohols"],"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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.","substituents":["1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Monocyclic benzene moiety","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Aromatic alcohol","Organooxygen compound","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"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/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/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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["phenols (CHEBI:33853)","benzenes (CHEBI:22712)","secondary alcohol (CHEBI:35681)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}