{"id":707,"npaid":"NPA000707","original_name":"Alcalinaphenol B","mol_formula":"C9H11ClO4","mol_weight":"218.6360","exact_mass":"218.0346","inchikey":"KXRFYNPTGDYEAI-UHFFFAOYSA-N","smiles":"CC1=C(C(=C(C(=C1Cl)OC)O)O)OC","cluster_id":510,"node_id":340,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C9H11ClO4/c1-4-5(10)9(14-3)7(12)6(11)8(4)13-2/h11-12H,1-3H3","m_plus_h":"219.0419","m_plus_na":"241.0238","origin_reference":{"doi":"10.1021/np0603368","pmid":17190467,"authors":"Peters, Silke; Spiteller, Peter","title":"Chloro- and bromophenols from cultures of Mycena alcalina","journal":"Journal of Natural Products","year":2006,"volume":"69","issue":"12","pages":"1809-1812"},"origin_organism":{"id":577,"type":"Fungus","genus":"Mycena","species":"alcalina","taxon":{"id":1477,"name":"Mycena","rank":"genus","taxon_db":"mycobank","external_id":"18084","ncbi_id":41247,"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":1476,"name":"Mycenaceae","rank":"family","taxon_db":"mycobank","external_id":"505549","ncbi_id":2024004}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np0603368","structure_smiles":"CC1=C(C(=C(C(=C1Cl)OC)O)O)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0006724"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000134","name":"Phenols","chemont_id":"CHEMONTID:0000134","description":"Compounds containing a phenol moiety, which is a benzene bearing a hydroxyl group."},"smiles":"COC1=C(C)C(Cl)=C(OC)C(O)=C1O","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=KXRFYNPTGDYEAI-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"ancestors":["4-chlorocatechols","Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Catechols","Chemical entities","Chlorobenzenes","Chlorocatechols","Chlorophenols","Cresols","Dimethoxybenzenes","Ethers","Halobenzenes","Halophenols","Hydrocarbon derivatives","M-chlorophenols","Meta cresols","Methoxybenzenes","Methoxyphenols","Organic compounds","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organooxygen compounds","P-chlorophenols","Para cresols","Phenol ethers","Phenols","Phenoxy compounds","Toluenes"],"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 methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.","substituents":["Methoxyphenol","Dimethoxybenzene","P-dimethoxybenzene","4-chlorocatechol","Chlorocatechol","Phenoxy compound","Anisole","Catechol","4-halophenol","3-halophenol","3-chlorophenol","M-cresol","4-chlorophenol","P-cresol","Phenol ether","Methoxybenzene","Halobenzene","Alkyl aryl ether","Chlorobenzene","Toluene","Aryl chloride","Aryl halide","Monocyclic benzene moiety","Ether","Hydrocarbon derivative","Organohalogen compound","Organochloride","Organooxygen compound","Organic oxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000190","name":"Methoxyphenols","chemont_id":"CHEMONTID:0000190","description":"Compounds containing a methoxy group attached to the benzene ring of a phenol moiety."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002697","name":"4-chlorocatechols","chemont_id":"CHEMONTID:0002697","description":"Chlorocatechols with the chlorine atom attached at position C4 of the benzene ring."},{"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/C0001275","name":"Para cresols","chemont_id":"CHEMONTID:0001275","description":"Compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002772","name":"P-chlorophenols","chemont_id":"CHEMONTID:0002772","description":"Chlorophenols carrying a iodine at the C4 position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001273","name":"Meta cresols","chemont_id":"CHEMONTID:0001273","description":"Aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002770","name":"M-chlorophenols","chemont_id":"CHEMONTID:0002770","description":"Chlorophenols carrying a iodine at the C3 position of the benzene ring."},{"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/C0001091","name":"Toluenes","chemont_id":"CHEMONTID:0001091","description":"Compounds containing a benzene ring which bears a methane group."},{"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/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":["dimethoxybenzene (CHEBI:51681)","chlorocatechol (CHEBI:23138)","benzenes (CHEBI:22712)","hydroxytoluene (CHEBI:24751)","monochlorophenol (CHEBI:38857)","methoxybenzene (CHEBI:51683)","toluenes (CHEBI:27024)","organochlorine compound (CHEBI:36683)","aromatic ether (CHEBI:35618)","organic molecule (CHEBI:72695)","phenols (CHEBI:33853)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenediols (CHEBI:33570)","catechols (CHEBI:33566)","halophenol (CHEBI:38856)","chlorophenol (CHEBI:23150)","organohalogen compound (CHEBI:36684)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple aromatic polyketides"],"pathway_results":["Polyketides"],"superclass_results":["Aromatic polyketides"]}}