{"id":2948,"npaid":"NPA002948","original_name":"4-chloro-3,5-dimethoxybenzaldehyde","mol_formula":"C9H9ClO3","mol_weight":"200.6210","exact_mass":"200.0240","inchikey":"GTEZQOCVTNORJP-UHFFFAOYSA-N","smiles":"COC1=CC(=CC(=C1Cl)OC)C=O","cluster_id":1693,"node_id":1382,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3","m_plus_h":"201.0313","m_plus_na":"223.0132","origin_reference":{"doi":"10.1016/0031-9422(91)80050-B","pmid":null,"authors":"Okamoto, Kenji; Sakai, Takuo; Shimada, Atsushi; Shirai, Ryoko; Sakamoto, Hideki; Yoshida, Satoshi; Ojima, Fumihiro; Ishiguro, Yukio; Kawagishi, Hirokazu","title":"Antimicrobial chlorinated orcinol derivatives from mycelia of Hericium erinaceum","journal":"Phytochemistry","year":1993,"volume":"34","issue":"5","pages":"1445-1446"},"origin_organism":{"id":944,"type":"Fungus","genus":"Hericium","species":"erinaceum","taxon":{"id":1502,"name":"Hericium","rank":"genus","taxon_db":"mycobank","external_id":"17740","ncbi_id":40459,"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":1488,"name":"Russulales","rank":"order","taxon_db":"mycobank","external_id":"90569","ncbi_id":452342},{"id":1500,"name":"Hericiaceae","rank":"family","taxon_db":"mycobank","external_id":"80854","ncbi_id":40458}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0031-9422(91)80050-B","structure_smiles":"COC1=CC(=CC(=C1Cl)OC)C=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0049754"}],"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=CC(C=O)=CC(OC)=C1Cl","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=GTEZQOCVTNORJP-UHFFFAOYSA-N","subclass":{"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."},"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","Dimethoxybenzenes","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 dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.","substituents":["M-dimethoxybenzene","Dimethoxybenzene","Phenoxy compound","Anisole","Benzaldehyde","Phenol ether","Benzoyl","Alkyl aryl ether","Aryl-aldehyde","Chlorobenzene","Halobenzene","Aryl chloride","Aryl halide","Ether","Organochloride","Organooxygen compound","Hydrocarbon derivative","Organic oxygen compound","Aldehyde","Organic oxide","Organohalogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004111","name":"Dimethoxybenzenes","chemont_id":"CHEMONTID:0004111","description":"Organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups."},"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/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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. 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