{"id":13386,"npaid":"NPA013386","original_name":"3,5-Dimethylorsellinic acid","mol_formula":"C10H12O4","mol_weight":"196.2020","exact_mass":"196.0736","inchikey":"NZGSNQJCTOMELT-UHFFFAOYSA-N","smiles":"CC1=C(C(=C(C(=C1C)O)C)O)C(=O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)","m_plus_h":"197.0809","m_plus_na":"219.0628","origin_reference":{"doi":"10.1021/ja3016395","pmid":22510154,"authors":"Ahuja, Manmeet; Chiang, Yi-Ming; Chang, Shu-Lin; Praseuth, Mike B.; Entwistle, Ruth; Sanchez, James F.; Lo, Hsien-Chun; Yeh, Hsu-Hua; Oakley, Berl R.; Wang, Clay C. C.","title":"Illuminating the diversity of aromatic polyketide synthases in aspergillus nidulans","journal":"Journal of the American Chemical Society","year":2012,"volume":"134","issue":"19","pages":"8212-8221"},"origin_organism":{"id":309,"type":"Fungus","genus":"Aspergillus","species":"nidulans","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"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":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/ja3016395","structure_smiles":"CC1=C(C(=C(C(=C1C)O)C)O)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010750"}],"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":"CC1=C(O)C(C)=C(O)C(C(O)=O)=C1C","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=NZGSNQJCTOMELT-UHFFFAOYSA-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":["Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cresols","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Meta cresols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Ortho cresols","Para cresols","Phenols","Resorcinols","Salicylic acid and derivatives","Salicylic acids","Vinylogous acids"],"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 hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.","substituents":["Dihydroxybenzoic acid","Hydroxybenzoic acid","Salicylic acid or derivatives","Salicylic acid","Benzoic acid","Benzoyl","M-cresol","O-cresol","P-cresol","Resorcinol","Phenol","Vinylogous acid","Carboxylic acid derivative","Carboxylic acid","Organooxygen compound","Organic oxygen compound","Hydrocarbon derivative","Organic oxide","Aromatic homomonocyclic compound"],"direct_parent":{"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."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002514","name":"Salicylic acids","chemont_id":"CHEMONTID:0002514","description":"Ortho-hydroxylated benzoic acids."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000137","name":"Resorcinols","chemont_id":"CHEMONTID:0000137","description":"Compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3."},{"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/C0001274","name":"Ortho cresols","chemont_id":"CHEMONTID:0001274","description":"Organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively."},{"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/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/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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":["hydroxybenzoic acid (CHEBI:24676)","benzoic acids (CHEBI:22723)","resorcinols (CHEBI:33572)","hydroxytoluene (CHEBI:24751)","carbonyl compound (CHEBI:36586)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic acid (CHEBI:33575)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","phenols (CHEBI:33853)","benzenediols (CHEBI:33570)","methoxybenzene (CHEBI:51683)","organic acid (CHEBI:64709)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","carboxylic acid anion (CHEBI:29067)"],"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)"]}}