{"id":14475,"npaid":"NPA014475","original_name":"Agropyrenal","mol_formula":"C13H12O3","mol_weight":"216.2360","exact_mass":"216.0786","inchikey":"KFDMSWALCGJIMY-UHFFFAOYSA-N","smiles":"CC1=C2C=CC(=C(C2=C(C=C1)C=O)OC)O","cluster_id":5157,"node_id":127,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H12O3/c1-8-3-4-9(7-14)12-10(8)5-6-11(15)13(12)16-2/h3-7,15H,1-2H3","m_plus_h":"217.0859","m_plus_na":"239.0678","origin_reference":{"doi":"10.1016/j.phytochem.2012.03.010","pmid":22525222,"authors":"Andolfi, Anna; Cimmino, Alessio; Vurro, Maurizio; Berestetskiy, Alexander; Troise, Ciro; Zonno, Maria Chiara; Motta, Andrea; Evidente, Antonio","title":"Agropyrenol and agropyrenal, phytotoxins from Ascochyta agropyrina var. nana, a fungal pathogen of Elitrigia repens","journal":"Phytochemistry","year":2012,"volume":"79","issue":null,"pages":"102-108"},"origin_organism":{"id":2840,"type":"Fungus","genus":"Ascochyta","species":"agropyrina var. nana","taxon":{"id":673,"name":"Ascochyta","rank":"genus","taxon_db":"mycobank","external_id":"7239","ncbi_id":5453,"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.2012.03.010","structure_smiles":"CC1=C2C=CC(=C(C2=C(C=C1)C=O)OC)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010778"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000023","name":"Naphthalenes","chemont_id":"CHEMONTID:0000023","description":"Compounds containing a naphthalene moiety, which consists of two fused benzene rings."},"smiles":"COC1=C(O)C=CC2=C(C)C=CC(C=O)=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=KFDMSWALCGJIMY-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Aldehydes","Alkyl aryl ethers","Anisoles","Aryl-aldehydes","Benzenoids","Carbonyl compounds","Chemical entities","Ethers","Hydrocarbon derivatives","Naphthalenes","Naphthols and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols"],"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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.","substituents":["2-naphthol","Phenol ether","Anisole","1-hydroxy-2-unsubstituted benzenoid","Aryl-aldehyde","Phenol","Alkyl aryl ether","Ether","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Aldehyde","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003213","name":"Aryl-aldehydes","chemont_id":"CHEMONTID:0003213","description":"Compounds containing an aldehyde group directly attached to an aromatic ring."},{"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/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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["methoxybenzene (CHEBI:51683)","arenecarbaldehyde (CHEBI:33855)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","naphthols (CHEBI:25392)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","carbonyl compound (CHEBI:36586)","aldehyde (CHEBI:17478)","ether (CHEBI:25698)","naphthalenes (CHEBI:25477)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}