{"id":1656,"npaid":"NPA001656","original_name":"(S)-5,7-dichloro-6-hydroxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid","mol_formula":"C10H8Cl2O4","mol_weight":"263.0760","exact_mass":"261.9800","inchikey":"XVIJGBVFPGZOOI-VKHMYHEASA-N","smiles":"C[C@H]1CC2=C(C(=C(C(=C2O1)Cl)O)Cl)C(=O)O","cluster_id":1064,"node_id":916,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H8Cl2O4/c1-3-2-4-5(10(14)15)6(11)8(13)7(12)9(4)16-3/h3,13H,2H2,1H3,(H,14,15)/t3-/m0/s1","m_plus_h":"262.9873","m_plus_na":"284.9692","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)O)Cl)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0014424"}],"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(O)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=XVIJGBVFPGZOOI-VKHMYHEASA-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","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","Hydroxybenzoic acid 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","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 dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.","substituents":["2,4-dichlorobenzoic acid","Halobenzoic acid","4-halobenzoic acid","Hydroxybenzoic acid","Coumaran","1-carboxy-2-haloaromatic compound","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/C0002611","name":"Dichlorobenzoic acids","chemont_id":"CHEMONTID:0002611","description":"Benzoic acids having two chlorine atoms attached to the carboxylated benzene ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001248","name":"Hydroxybenzoic acid derivatives","chemont_id":"CHEMONTID:0001248","description":"Compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups."},{"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/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":["hydroxybenzoic acid (CHEBI:24676)","benzoic acids (CHEBI:22723)","organohalogen compound (CHEBI:36684)","1-benzofurans (CHEBI:38830)","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)","chlorobenzoic acid (CHEBI:23134)","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":["Shikimates and Phenylpropanoids"],"superclass_results":[]}}