{"id":11165,"npaid":"NPA011165","original_name":"Rhizonic acid","mol_formula":"C10H12O4","mol_weight":"196.2020","exact_mass":"196.0736","inchikey":"BMRVNZZVDSVOQG-UHFFFAOYSA-N","smiles":"CC1=CC(=C(C(=C1C(=O)O)O)C)OC","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H12O4/c1-5-4-7(14-3)6(2)9(11)8(5)10(12)13/h4,11H,1-3H3,(H,12,13)","m_plus_h":"197.0809","m_plus_na":"219.0628","origin_reference":{"doi":"10.1021/np50010a006","pmid":null,"authors":"Tsuda; Nakajima; Udagawa; Uzawa","title":"The isolation, from Myrothecium species, and long-range selective proton decoupling 13C-NMR of rhizonic acid","journal":"Journal of Natural Products","year":1980,"volume":"43","issue":"4","pages":"467-471"},"origin_organism":{"id":4233,"type":"Fungus","genus":"Myrothecium","species":"sp. NHL 2822","taxon":{"id":979,"name":"Myrothecium","rank":"genus","taxon_db":"mycobank","external_id":"9049","ncbi_id":5531,"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":879,"name":"Sordariomycetes","rank":"class","taxon_db":"mycobank","external_id":"90350","ncbi_id":147550},{"id":899,"name":"Hypocreales","rank":"order","taxon_db":"mycobank","external_id":"90477","ncbi_id":5125},{"id":978,"name":"Stachybotryaceae","rank":"family","taxon_db":"mycobank","external_id":"90922","ncbi_id":1667166}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/np50010a006","structure_smiles":"CC1=CC(=C(C(=C1C(=O)O)O)C)OC","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00004751331%Rhizonic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719014%Rhizonic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719015%Rhizonic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719964%Rhizonic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719619%Rhizonic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719620%Rhizonic acid%3"},{"external_db_name":"npmrd","external_db_code":"NP0268300"}],"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=C(C)C(O)=C(C(O)=O)C(C)=C1","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=BMRVNZZVDSVOQG-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":["1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cresols","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Meta cresols","Methoxybenzenes","Methoxybenzoic acids and derivatives","Methoxyphenols","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Ortho cresols","P-methoxybenzoic acids and derivatives","Phenol ethers","Phenols","Phenoxy compounds","Salicylic acid and derivatives","Salicylic acids","Vinylogous acids","Xylenes","Xylenols","p-Xylenes","p-Xylenols"],"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 p-methoxybenzoic acids and derivatives. 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-C(=O)OH."},{"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":["methoxybenzene (CHEBI:51683)","phenols (CHEBI:33853)","hydroxybenzoic acid (CHEBI:24676)","xylene (CHEBI:27338)","alcohol (CHEBI:30879)","benzoic acids (CHEBI:22723)","carbonyl compound (CHEBI:36586)","hydroxytoluene (CHEBI:24751)","benzenes (CHEBI:22712)","aromatic ether (CHEBI:35618)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","methoxybenzoic acid (CHEBI:25238)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","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)"]}}