{"id":6855,"npaid":"NPA006855","original_name":"Phaeofuran A","mol_formula":"C8H8O4","mol_weight":"168.1480","exact_mass":"168.0423","inchikey":"MKXNJYOXVYLCPJ-XUTVFYLZSA-N","smiles":"C1=C2[C@H]([C@H]3[C@H](O3)[C@@H](C2=CO1)O)O","cluster_id":3131,"node_id":2387,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H8O4/c9-5-3-1-11-2-4(3)6(10)8-7(5)12-8/h1-2,5-10H/t5-,6-,7-,8+/m1/s1","m_plus_h":"169.0496","m_plus_na":"191.0315","origin_reference":{"doi":"10.1021/np0504199","pmid":16441079,"authors":"Reategui, Ricardo F.; Wicklow, Donald T.; Gloer, James B.","title":"Phaeofurans and sorbicillin analogues from a fungicolous Phaeoacremonium species (NRRL 32148)","journal":"Journal of Natural Products","year":2006,"volume":"69","issue":"1","pages":"113-117"},"origin_organism":{"id":3015,"type":"Fungus","genus":"Phaeoacremonium","species":"sp. NRRL 32148","taxon":{"id":1136,"name":"Phaeoacremonium","rank":"genus","taxon_db":"mycobank","external_id":"27679","ncbi_id":65412,"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":1134,"name":"Togniniales","rank":"order","taxon_db":"mycobank","external_id":"551049","ncbi_id":1775898},{"id":1135,"name":"Togniniaceae","rank":"family","taxon_db":"mycobank","external_id":"500154","ncbi_id":1756146}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0504199","structure_smiles":"C1=C2[C@H]([C@H]3[C@H](O3)[C@@H](C2=CO1)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006190"}],"classyfire":{"class":{"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."},"smiles":"O[C@H]1[C@H]2O[C@H]2[C@H](O)C2=COC=C12","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=MKXNJYOXVYLCPJ-XUTVFYLZSA-N","subclass":null,"ancestors":["Alcohols and polyols","Chemical entities","Dialkyl ethers","Epoxides","Ethers","Furans","Heteroaromatic compounds","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Secondary 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 heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.","substituents":["Heteroaromatic compound","Furan","Secondary alcohol","Oxacycle","Ether","Oxirane","Dialkyl ether","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Alcohol","Aromatic heteropolycyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"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/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/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/C0000159","name":"Epoxides","chemont_id":"CHEMONTID:0000159","description":"Compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)."},{"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/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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["furans (CHEBI:24129)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","epoxide (CHEBI:32955)","ether (CHEBI:25698)","organic molecule (CHEBI:72695)","organic aromatic compound (CHEBI:33659)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}