{"id":14052,"npaid":"NPA014052","original_name":"(S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid","mol_formula":"C11H10Cl2O4","mol_weight":"277.1030","exact_mass":"275.9956","inchikey":"WNECTFDZTGEGFB-BYPYZUCNSA-N","smiles":"C[C@H]1CC2=C(C(=C(C(=C2O1)Cl)OC)Cl)C(=O)O","cluster_id":1064,"node_id":916,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H10Cl2O4/c1-4-3-5-6(11(14)15)7(12)10(16-2)8(13)9(5)17-4/h4H,3H2,1-2H3,(H,14,15)/t4-/m0/s1","m_plus_h":"277.0029","m_plus_na":"298.9848","origin_reference":{"doi":"10.1016/j.phytochem.2015.07.009","pmid":26189049,"authors":"Richardson, Susan N.; Nsiama, Tienabe K.; Walker, Allison K.; McMullin, David R.; Miller, J. David","title":"Antimicrobial dihydrobenzofurans and xanthenes from a foliar endophyte of Pinus strobus","journal":"Phytochemistry","year":2015,"volume":"117","issue":null,"pages":"436-443"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/j.phytochem.2015.07.009","structure_smiles":"C[C@H]1CC2=C(C(=C(C(=C2O1)Cl)OC)Cl)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014425"}],"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":"[H][C@]1(C)CC2=C(C(O)=O)C(Cl)=C(OC)C(Cl)=C2O1","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=WNECTFDZTGEGFB-BYPYZUCNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000176","name":"Benzoic acids and derivatives","chemont_id":"CHEMONTID:0000176","description":"Organic compounds containing a carboxylic acid substituent attached to a benzene ring."},"ancestors":["1-carboxy-2-haloaromatic compounds","4-halobenzoic acids","4-halobenzoic acids and derivatives","Alkyl aryl ethers","Anisoles","Aryl chlorides","Aryl halides","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Coumarans","Dichlorobenzoic acids","Ethers","Halobenzoic acids","Halobenzoic acids and derivatives","Hydrocarbon derivatives","M-methoxybenzoic acids and derivatives","Methoxybenzoic acids and derivatives","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organooxygen compounds","Oxacyclic compounds","Phenol ethers","Vinyl halides","Vinylogous halides"],"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 m-methoxybenzoic acids and derivatives. These are benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.","substituents":["M-methoxybenzoic acid or derivatives","2,4-dichlorobenzoic acid","Halobenzoic acid","4-halobenzoic acid","Coumaran","1-carboxy-2-haloaromatic compound","Anisole","Alkyl aryl ether","Aryl halide","Aryl chloride","Vinylogous halide","Oxacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Ether","Carboxylic acid","Carboxylic acid derivative","Organic oxygen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organochloride","Organohalogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002347","name":"M-methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002347","description":"Benzoic acids  in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002344","name":"Methoxybenzoic acids and derivatives","chemont_id":"CHEMONTID:0002344","description":"Benzoic acids in which a hydrogen atom of the benzene ring is replaced by a methoxy group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002611","name":"Dichlorobenzoic acids","chemont_id":"CHEMONTID:0002611","description":"Benzoic acids having two chlorine atoms attached to the carboxylated benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003097","name":"Halobenzoic acids","chemont_id":"CHEMONTID:0003097","description":"Benzoic acids carrying a halogen atom on the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003103","name":"4-halobenzoic acids","chemont_id":"CHEMONTID:0003103","description":"Benzoic acids carrying a halogen atom at the 4-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004189","name":"Coumarans","chemont_id":"CHEMONTID:0004189","description":"Compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran 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/C0003072","name":"1-carboxy-2-haloaromatic compounds","chemont_id":"CHEMONTID:0003072","description":"Aromatic compounds containing 1 carboxyl group and a C-X (X = halogen) group at adjacent positions of 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/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003888","name":"Vinylogous halides","chemont_id":"CHEMONTID:0003888","description":"Organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"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 heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["chlorobenzoic acid (CHEBI:23134)","benzoic acids (CHEBI:22723)","organohalogen compound (CHEBI:36684)","1-benzofurans (CHEBI:38830)","methoxybenzene (CHEBI:51683)","aromatic carboxylic acid (CHEBI:33859)","aromatic ether (CHEBI:35618)","organochlorine compound (CHEBI:36683)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","methoxybenzoic acid (CHEBI:25238)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organic heterocyclic compound (CHEBI:24532)","organooxygen compound (CHEBI:36963)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","haloarene (CHEBI:50887)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}