{"id":10808,"npaid":"NPA010808","original_name":"Chenopodolan D","mol_formula":"C14H18O4","mol_weight":"250.2940","exact_mass":"250.1205","inchikey":"QPENODDIMKOTQK-UHFFFAOYSA-N","smiles":"CC1=CC(=C2C(O1)OC(=C2OC)C)C(=CCO)C","cluster_id":3681,"node_id":2767,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H18O4/c1-8(5-6-15)11-7-9(2)17-14-12(11)13(16-4)10(3)18-14/h5,7,14-15H,6H2,1-4H3","m_plus_h":"251.1278","m_plus_na":"273.1097","origin_reference":{"doi":"10.1016/j.phytochem.2015.07.008","pmid":26226110,"authors":"Evidente, Marco; Cimmino, Alessio; Zonno, Maria Chiara; Masi, Marco; Berestetskyi, Alexander; Santoro, Ernesto; Superchi, Stefano; Vurro, Maurizio; Evidente, Antonio","title":"Phytotoxins produced by Phoma chenopodiicola, a fungal pathogen of Chenopodium album","journal":"Phytochemistry","year":2015,"volume":"117","issue":null,"pages":"482-488"},"origin_organism":{"id":3684,"type":"Fungus","genus":"Phoma","species":"chenopodiicola","taxon":{"id":723,"name":"Phoma","rank":"genus","taxon_db":"mycobank","external_id":"9358","ncbi_id":37463,"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":618,"name":"Dothideomycetes","rank":"class","taxon_db":"mycobank","external_id":"501481","ncbi_id":147541},{"id":645,"name":"Pleosporales","rank":"order","taxon_db":"mycobank","external_id":"90563","ncbi_id":92860}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2015.07.008","structure_smiles":"CC1=CC(=C2C(O1)OC(=C2OC)C)C(=CCO)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014494"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001818","name":"Furopyrans","chemont_id":"CHEMONTID:0001818","description":"Organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"COC1=C(C)OC2OC(C)=CC(C(C)=CCO)=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=QPENODDIMKOTQK-UHFFFAOYSA-N","subclass":null,"ancestors":["Acetals","Alcohols and polyols","Chemical entities","Dihydrofurans","Ethers","Furans","Furopyrans","Hydrocarbon derivatives","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Primary alcohols","Pyrans"],"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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.","substituents":["Furopyran","Pyran","Furan","Dihydrofuran","Oxacycle","Acetal","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001818","name":"Furopyrans","chemont_id":"CHEMONTID:0001818","description":"Organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000086","name":"Pyrans","chemont_id":"CHEMONTID:0000086","description":"Compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and  two ring double bonds."},{"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/C0001983","name":"Dihydrofurans","chemont_id":"CHEMONTID:0001983","description":"Compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond."},{"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/C0001656","name":"Acetals","chemont_id":"CHEMONTID:0001656","description":"Compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' 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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrans (CHEBI:26407)","furans (CHEBI:24129)","dihydrofuran (CHEBI:51659)","oxacycle (CHEBI:38104)","acetal (CHEBI:59769)","primary alcohol (CHEBI:15734)","organic molecule (CHEBI:72695)","furopyran (CHEBI:74927)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","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)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Azaphilones"],"pathway_results":["Polyketides"],"superclass_results":["Chromanes"]}}