{"id":13975,"npaid":"NPA013975","original_name":"Phaffiaol","mol_formula":"C25H44O3","mol_weight":"392.6240","exact_mass":"392.3290","inchikey":"PCBROMAIRGVTNX-UHFFFAOYSA-N","smiles":"CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1O)OC)OC","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(27-2)21-24(28-3)25(22)26/h20-21,26H,4-19H2,1-3H3","m_plus_h":"393.3363","m_plus_na":"415.3182","origin_reference":{"doi":"10.7164/antibiotics.51.508","pmid":9666180,"authors":"JINNO, SHUJI; HATA, KAZUHIKO; SHIMIDZU, NOBUYOSHI; OKITA, TAKAAKI","title":"Phaffiaol, a New Antioxidant Isolated from a Yeast Phaffia rhodozym","journal":"Journal of Antibiotics","year":1998,"volume":"51","issue":"5","pages":"508-511"},"origin_organism":{"id":4737,"type":"Fungus","genus":"Phaffia","species":"sp.","taxon":{"id":1660,"name":"Phaffia","rank":"genus","taxon_db":"mycobank","external_id":"9327","ncbi_id":107449,"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":1650,"name":"Tremellomycetes","rank":"class","taxon_db":"mycobank","external_id":"90764","ncbi_id":155616},{"id":1657,"name":"Cystofilobasidiales","rank":"order","taxon_db":"mycobank","external_id":"90537","ncbi_id":90883},{"id":1658,"name":"Cystofilobasidiaceae","rank":"family","taxon_db":"mycobank","external_id":"82103","ncbi_id":165808}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.51.508","structure_smiles":"CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1O)OC)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0023779"}],"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":"CCCCCCCCCCCCCCCCCC1=CC(OC)=CC(OC)=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=PCBROMAIRGVTNX-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"ancestors":["4-alkoxyphenols","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Chemical entities","Dimethoxybenzenes","Ethers","Hydrocarbon derivatives","Methoxybenzenes","Methoxyphenols","Organic compounds","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","Phenoxy compounds"],"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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.","substituents":["M-dimethoxybenzene","Dimethoxybenzene","Methoxyphenol","4-alkoxyphenol","Phenoxy compound","Methoxybenzene","Phenol ether","Anisole","Alkyl aryl ether","Monocyclic benzene moiety","Ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004111","name":"Dimethoxybenzenes","chemont_id":"CHEMONTID:0004111","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004628","name":"4-alkoxyphenols","chemont_id":"CHEMONTID:0004628","description":"Phenols that carry an alkoxy group at the 4-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["dimethoxybenzene (CHEBI:51681)","phenols (CHEBI:33853)","benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Catechols with side chains"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}