{"id":27026,"npaid":"NPA027026","original_name":"Conielldihydrobenzofuran","mol_formula":"C12H16O4","mol_weight":"224.2560","exact_mass":"224.1049","inchikey":"KBIBBICNPJVQNP-NWDGAFQWSA-N","smiles":"C[C@@](O)(CO)[C@@H]1CC2=C(C=CC(CO)=C2)O1","cluster_id":8180,"node_id":5559,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C12H16O4/c1-12(15,7-14)11-5-9-4-8(6-13)2-3-10(9)16-11/h2-4,11,13-15H,5-7H2,1H3/t11-,12+/m0/s1","m_plus_h":"225.1122","m_plus_na":"247.0941","origin_reference":{"doi":"10.1016/j.fitote.2019.104249","pmid":31247219,"authors":"Yu, Haiqian; Sperlich, Julia; Höfert, Simon-Patrick; Janiak, Christoph; Teusch, Nicole; Stuhldreier, Fabian; Wesselborg, Sebastian; Wang, Chenyin; Kassack, Matthias U.; Dai, Haofu; Liu, Zhen; Proksch, Peter","title":"Azaphilone pigments and macrodiolides from the coprophilous fungus Coniella fragariae","journal":"Fitoterapia","year":2019,"volume":"137","issue":null,"pages":null},"origin_organism":{"id":9624,"type":"Bacterium","genus":"Coniella","species":"fragariae","taxon":{"id":1808,"name":"Coniella","rank":"genus","taxon_db":"lpsn","external_id":"7753","ncbi_id":172190,"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":1074,"name":"Diaporthales","rank":"order","taxon_db":"mycobank","external_id":"90468","ncbi_id":5114},{"id":1807,"name":"Schizoparmaceae","rank":"family","taxon_db":"mycobank","external_id":"82150","ncbi_id":1535530}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.fitote.2019.104249","structure_smiles":"C[C@@](O)(CO)[C@@H]1CC2=C(C=CC(CO)=C2)O1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0019988"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},"smiles":"C[C@@](O)(CO)[C@@H]1Cc2cc(CO)ccc2O1","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=KBIBBICNPJVQNP-NWDGAFQWSA-N","subclass":null,"ancestors":["Alcohols and polyols","Alkyl aryl ethers","Aromatic alcohols","Benzenoids","Chemical entities","Coumarans","Ethers","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Primary alcohols","Tertiary alcohols"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.","substituents":["Coumaran","Alkyl aryl ether","Benzenoid","Tertiary alcohol","Oxacycle","Ether","Organic oxygen compound","Hydrocarbon derivative","Aromatic alcohol","Primary alcohol","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring."},"intermediate_nodes":[],"alternative_parents":[{"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/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic ether (CHEBI:35618)","benzenoid aromatic compound (CHEBI:33836)","tertiary alcohol (CHEBI:26878)","oxacycle (CHEBI:38104)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","aromatic alcohol (CHEBI:33854)","1-benzofurans (CHEBI:38830)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}