{"id":5101,"npaid":"NPA005101","original_name":"4-Chloro-3-methoxybenzaldehyde","mol_formula":"C8H7ClO2","mol_weight":"170.5950","exact_mass":"170.0135","inchikey":"BZCOHGUBYSDFET-UHFFFAOYSA-N","smiles":"COC1=C(C=CC(=C1)C=O)Cl","cluster_id":1693,"node_id":1382,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C8H7ClO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3","m_plus_h":"171.0208","m_plus_na":"193.0027","origin_reference":{"doi":"10.1039/p19720002032","pmid":null,"authors":"Thaller, V.; Turner, J. L.","title":"Natural acetylenes. Part XXXV. Polyacetylenic acid and benzenoid metabolites from cultures of the fungus Lepista diemii singer","journal":"Journal of the Chemical Society, Perkin Transactions 1","year":1972,"volume":"1","issue":"0","pages":"2032-034"},"origin_organism":{"id":2724,"type":"Fungus","genus":"Lepista","species":"nuda","taxon":{"id":1433,"name":"Lepista","rank":"genus","taxon_db":"mycobank","external_id":"17943","ncbi_id":64652,"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":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1426,"name":"Tricholomataceae","rank":"family","taxon_db":"mycobank","external_id":"80877","ncbi_id":5351}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1039/p19720002032","structure_smiles":"COC1=C(C=CC(=C1)C=O)Cl","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0224380"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},"smiles":"COC1=C(Cl)C=CC(C=O)=C1","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=BZCOHGUBYSDFET-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},"ancestors":["Aldehydes","Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Aryl-aldehydes","Benzaldehydes","Benzene and substituted derivatives","Benzenoids","Benzoyl derivatives","Carbonyl compounds","Chemical entities","Chlorobenzenes","Ethers","Halobenzenes","Hydrocarbon derivatives","Methoxybenzenes","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","Phenol ethers","Phenoxy compounds"],"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 benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).","substituents":["Phenoxy compound","Anisole","Benzaldehyde","Benzoyl","Methoxybenzene","Phenol ether","Alkyl aryl ether","Chlorobenzene","Halobenzene","Aryl-aldehyde","Aryl halide","Aryl chloride","Ether","Organic oxygen compound","Aldehyde","Hydrocarbon derivative","Organic oxide","Organohalogen compound","Organochloride","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004113","name":"Methoxybenzenes","chemont_id":"CHEMONTID:0004113","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly or one more methoxy groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001345","name":"Benzaldehydes","chemont_id":"CHEMONTID:0001345","description":"Organic compounds containing a benzene ring with a formyl substituent."},{"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/C0001099","name":"Chlorobenzenes","chemont_id":"CHEMONTID:0001099","description":"Compounds containing one or more chlorine atoms attached to a benzene moiety."},{"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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["benzenes (CHEBI:22712)","methoxybenzene (CHEBI:51683)","benzaldehydes (CHEBI:22698)","organochlorine compound (CHEBI:36683)","aromatic ether (CHEBI:35618)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","aldehyde (CHEBI:17478)","arenecarbaldehyde (CHEBI:33855)","organohalogen compound (CHEBI:36684)","ether (CHEBI:25698)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple phenolic acids"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Phenolic acids (C6-C1)"]}}