{"id":6310,"npaid":"NPA006310","original_name":"Penicillithiophenol B","mol_formula":"C18H18O6S","mol_weight":"362.4030","exact_mass":"362.0824","inchikey":"PYWMCFOLHWOMMF-UHFFFAOYSA-N","smiles":"COC(=O)CC1=CC(=C(C=C1)O)SC2=C(C=CC(=C2)CC(=O)OC)O","cluster_id":2951,"node_id":2265,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C18H18O6S/c1-23-17(21)9-11-3-5-13(19)15(7-11)25-16-8-12(4-6-14(16)20)10-18(22)24-2/h3-8,19-20H,9-10H2,1-2H3","m_plus_h":"363.0897","m_plus_na":"385.0716","origin_reference":{"doi":"10.1021/np5005328","pmid":25734623,"authors":"Daengrot, Charuwan; Rukachaisirikul, Vatcharin; Tansakul, Chittreeya; Thongpanchang, Tienthong; Phongpaichit, Souwalak; Bowornwiriyapan, Kawitsara; Sakayaroj, Jariya","title":"Eremophilane sesquiterpenes and diphenyl thioethers from the soil fungus Penicillium copticola PSU-RSPG138","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"4","pages":"615-622"},"origin_organism":{"id":3106,"type":"Fungus","genus":"Penicillium","species":"copticola PSU-RSPG138","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":"10.1021/np5005328","structure_smiles":"COC(=O)CC1=CC(=C(C=C1)O)SC2=C(C=CC(=C2)CC(=O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0013865"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001202","name":"Thioethers","chemont_id":"CHEMONTID:0001202","description":"Compounds containing the ester derivative of thiocarboxylic acid, with the general structure R-S-R' (R,R'=alkyl, aryl)."},"smiles":"COC(=O)CC1=CC(SC2=C(O)C=CC(CC(=O)OC)=C2)=C(O)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=PYWMCFOLHWOMMF-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004631","name":"Aryl thioethers","chemont_id":"CHEMONTID:0004631","description":"Organosulfur compounds containing a thioether group that is substituted by an aryl group."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Aryl thioethers","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Diarylthioethers","Dicarboxylic acids and derivatives","Hydrocarbon derivatives","Methyl esters","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Organosulfur compounds","Phenols","Sulfenyl compounds","Thioethers","Thiophenol ethers"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000004","name":"Organosulfur compounds","chemont_id":"CHEMONTID:0000004","description":"Organic compounds containing a carbon-sulfur bond."},"description":"This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.","substituents":["Diarylthioether","Thiophenol ether","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Methyl ester","Carboxylic acid ester","Sulfenyl compound","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003864","name":"Diarylthioethers","chemont_id":"CHEMONTID:0003864","description":"Organosulfur compounds containing a thioether group that is substituted by two aryl groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002359","name":"Thiophenol ethers","chemont_id":"CHEMONTID:0002359","description":"Thioether derivatives of thiophenols. Thiophenol is a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom."},{"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/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic sulfide (CHEBI:16385)","phenols (CHEBI:33853)","dicarboxylic acid (CHEBI:35692)","benzenes (CHEBI:22712)","carboxylic ester (CHEBI:33308)","organosulfur compound (CHEBI:33261)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","aryl sulfide (CHEBI:35683)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}