{"id":4185,"npaid":"NPA004185","original_name":"Pichiafuran C","mol_formula":"C14H16O3","mol_weight":"232.2790","exact_mass":"232.1099","inchikey":"DTVAGJPQTJLJBN-UHFFFAOYSA-N","smiles":"C1=CC=C(C=C1)CCOCC2=CC=C(O2)CO","cluster_id":2207,"node_id":1755,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H16O3/c15-10-13-6-7-14(17-13)11-16-9-8-12-4-2-1-3-5-12/h1-7,15H,8-11H2","m_plus_h":"233.1172","m_plus_na":"255.0991","origin_reference":{"doi":"10.1021/np070605+","pmid":18314959,"authors":"Elbandy, Mohamed; Shinde, Pramod B.; Dang, Hung The; Hong, Jongki; Bae, Kyung Sook; Jung, Jee H.","title":"Furan Metabolites from the Sponge-Derived Yeast Pichia membranifaciens","journal":"Journal of Natural Products","year":2008,"volume":"71","issue":"5","pages":"869-872"},"origin_organism":{"id":2393,"type":"Fungus","genus":"Pichia","species":"membranifaciens","taxon":{"id":1328,"name":"Pichia","rank":"genus","taxon_db":"mycobank","external_id":"4095","ncbi_id":4919,"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":1319,"name":"Saccharomycetes","rank":"class","taxon_db":"mycobank","external_id":"90791","ncbi_id":4891},{"id":1320,"name":"Saccharomycetales","rank":"order","taxon_db":"mycobank","external_id":"90510","ncbi_id":4892},{"id":1326,"name":"Saccharomycetaceae","rank":"family","taxon_db":"mycobank","external_id":"81248","ncbi_id":4893}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np070605+","structure_smiles":"C1=CC=C(C=C1)CCOCC2=CC=C(O2)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0007634"}],"classyfire":{"class":{"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."},"smiles":"OCC1=CC=C(COCCC2=CC=CC=C2)O1","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=DTVAGJPQTJLJBN-UHFFFAOYSA-N","subclass":null,"ancestors":["Alcohols and polyols","Aromatic alcohols","Benzene and substituted derivatives","Benzenoids","Chemical entities","Dialkyl ethers","Ethers","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Primary 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.","substituents":["Monocyclic benzene moiety","Heteroaromatic compound","Furan","Oxacycle","Organoheterocyclic compound","Ether","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Alcohol","Aromatic heteromonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000076","name":"Furans","chemont_id":"CHEMONTID:0000076","description":"Compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organic aromatic compound (CHEBI:33659)","furans (CHEBI:24129)","oxacycle (CHEBI:38104)","ether (CHEBI:25698)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","benzenes (CHEBI:22712)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","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)","benzenoid aromatic compound (CHEBI:33836)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}