{"id":12998,"npaid":"NPA012998","original_name":"Epipyriculol","mol_formula":"C14H16O4","mol_weight":"248.2780","exact_mass":"248.1049","inchikey":"YUQDGJSYYKKISE-BUJAFJOKSA-N","smiles":"C/C=C/[C@@H]([C@H](/C=C/C1=C(C(=CC=C1)O)C=O)O)O","cluster_id":2820,"node_id":1004,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14-/m0/s1","m_plus_h":"249.1122","m_plus_na":"271.0941","origin_reference":{"doi":"10.1080/00021369.1991.10871037","pmid":null,"authors":"Kono, Yoshiki; Sekido, Shigeko; Yamaguchi, Isamu; Kondo, Hideaki; Suzuki, Yoshikatsu; Neto, Germano Cord; Sakurai, Akira; Yaegashi, Hiroshi","title":"Structures of two novel pyriculol-related compounds and identification of naturally produced epipyriculol from Pyricularia oryzae","journal":"Agricultural and Biological Chemistry","year":1991,"volume":"55","issue":"11","pages":"2785-2791"},"origin_organism":{"id":1735,"type":"Fungus","genus":"Pyricularia","species":"oryzae","taxon":{"id":1128,"name":"Pyricularia","rank":"genus","taxon_db":"mycobank","external_id":"9670","ncbi_id":48558,"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":1119,"name":"Magnaporthales","rank":"order","taxon_db":"mycobank","external_id":"0","ncbi_id":639021},{"id":1127,"name":"Pyriculariaceae","rank":"family","taxon_db":"mycobank","external_id":"810202","ncbi_id":2528436}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1080/00021369.1991.10871037","structure_smiles":"C/C=C/[C@@H]([C@H](/C=C/C1=C(C(=CC=C1)O)C=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001749"},{"external_db_name":"npmrd","external_db_code":"NP0287222"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002754","name":"Cinnamyl alcohols","chemont_id":"CHEMONTID:0002754","description":"Aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety."},"smiles":"C\\C=C\\[C@H](O)[C@@H](O)\\C=C\\C1=C(C=O)C(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=YUQDGJSYYKKISE-BUJAFJOKSA-N","subclass":null,"ancestors":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alcohols and polyols","Aldehydes","Aryl-aldehydes","Benzaldehydes","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Cinnamyl alcohols","Hydrocarbon derivatives","Hydroxybenzaldehydes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenols","Phenylpropanoids and polyketides","Polyols","Secondary alcohols","Styrenes","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.","substituents":["Cinnamyl alcohol","Hydroxybenzaldehyde","Benzaldehyde","Benzoyl","Styrene","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Aryl-aldehyde","Monocyclic benzene moiety","Benzenoid","Vinylogous acid","1,2-diol","Secondary alcohol","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aldehyde","Alcohol","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002754","name":"Cinnamyl alcohols","chemont_id":"CHEMONTID:0002754","description":"Aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003978","name":"Hydroxybenzaldehydes","chemont_id":"CHEMONTID:0003978","description":"Organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000037","name":"Styrenes","chemont_id":"CHEMONTID:0000037","description":"Organic compounds containing an ethenylbenzene moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["hydroxybenzaldehyde (CHEBI:24673)","styrenes (CHEBI:26799)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","secondary alcohol (CHEBI:35681)","polyol (CHEBI:26191)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","phenylpropanoid (CHEBI:26004)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","aldehyde (CHEBI:17478)","arenecarbaldehyde (CHEBI:33855)","benzaldehydes (CHEBI:22698)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}