{"id":17248,"npaid":"NPA017248","original_name":"Alboatrin","mol_formula":"C14H18O3","mol_weight":"234.2950","exact_mass":"234.1256","inchikey":"AYWHVIHSUTWUCM-GAJTVXKRSA-N","smiles":"C[C@@H]1CO[C@]2([C@@H]1CC3=C(O2)C=C(C=C3C)O)C","cluster_id":1108,"node_id":363,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C14H18O3/c1-8-4-10(15)5-13-11(8)6-12-9(2)7-16-14(12,3)17-13/h4-5,9,12,15H,6-7H2,1-3H3/t9-,12-,14-/m1/s1","m_plus_h":"235.1329","m_plus_na":"257.1148","origin_reference":{"doi":"10.1246/cl.1988.27","pmid":null,"authors":"Ichihara Akitami 1 , Nonaka Masahiko 1 , Sakamura Sadao 1 , Sato Rinzo 2 , Tajimi Akitoshi 2","title":"Structure and Synthesis of Alboatrin, a Novel Phytotoxic Metabolite from Verticillium albo-atrum","journal":"Chemistry Letters","year":1988,"volume":"17","issue":"1","pages":"27-30"},"origin_organism":{"id":5231,"type":"Fungus","genus":"Verticillium","species":"albo-atrum","taxon":{"id":1110,"name":"Verticillium","rank":"genus","taxon_db":"mycobank","external_id":"10400","ncbi_id":1036719,"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":1104,"name":"Glomerellales","rank":"order","taxon_db":"mycobank","external_id":"515429","ncbi_id":1028384},{"id":1108,"name":"Plectosphaerellaceae","rank":"family","taxon_db":"mycobank","external_id":"510694","ncbi_id":1033978}]}},"syntheses":["10.1021/jo302545n"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1246/cl.1988.27","structure_smiles":"C[C@@H]1CO[C@]2([C@@H]1CC3=C(O2)C=C(C=C3C)O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0257000"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000123","name":"Benzopyrans","chemont_id":"CHEMONTID:0000123","description":"Organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds."},"smiles":"C[C@@H]1CO[C@]2(C)OC3=C(C[C@H]12)C(C)=CC(O)=C3","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=AYWHVIHSUTWUCM-GAJTVXKRSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"ancestors":["1-benzopyrans","1-hydroxy-2-unsubstituted benzenoids","Acetals","Benzenoids","Benzopyrans","Chemical entities","Ethers","Furans","Furopyrans","Hydrocarbon derivatives","Ketals","Organic compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Oxolanes","Phenols","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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.","substituents":["1-benzopyran","Furopyran","1-hydroxy-2-unsubstituted benzenoid","Ketal","Benzenoid","Pyran","Oxolane","Furan","Oxacycle","Acetal","Organic oxygen compound","Hydrocarbon derivative","Organooxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003410","name":"1-benzopyrans","chemont_id":"CHEMONTID:0003410","description":"Organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004472","name":"Ketals","chemont_id":"CHEMONTID:0004472","description":"Acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals."},{"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/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/C0001967","name":"Oxolanes","chemont_id":"CHEMONTID:0001967","description":"Organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms."},{"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/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":["furopyran (CHEBI:74927)","ketal (CHEBI:59777)","phenols (CHEBI:33853)","pyrans (CHEBI:26407)","oxolanes (CHEBI:26912)","furans (CHEBI:24129)","oxacycle (CHEBI:38104)","organic molecule (CHEBI:72695)","1-benzopyran (CHEBI:38443)","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)","acetal (CHEBI:59769)","benzenoid aromatic compound (CHEBI:33836)","benzopyran (CHEBI:22727)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Benzopyranoids (PK1311)"]},"npclassifier":{"isglycoside":false,"class_results":["Laurane sesquiterpenoids"],"pathway_results":["Terpenoids"],"superclass_results":["Sesquiterpenoids"]}}