{"id":13512,"npaid":"NPA013512","original_name":"Parietinic acid","mol_formula":"C16H10O7","mol_weight":"314.2490","exact_mass":"314.0427","inchikey":"HEULMVKOOVHXME-UHFFFAOYSA-N","smiles":"COC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)C(=O)O)O","cluster_id":46,"node_id":11,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C16H10O7/c1-23-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-6(16(21)22)3-10(12)17/h2-5,17-18H,1H3,(H,21,22)","m_plus_h":"315.0500","m_plus_na":"337.0319","origin_reference":{"doi":"10.5281/zenodo.3541304","pmid":13535618,"authors":"Eschrich, W","title":"Parietic acid, a new component of the yellow wall lichen Xanthoria parietina (L.) Th. Fr","journal":"Biochemische Zeitschrift","year":1958,"volume":"330","issue":"1","pages":"73-78"},"origin_organism":{"id":4655,"type":"Fungus","genus":"Xanthoria","species":"parietina","taxon":{"id":849,"name":"Xanthoria","rank":"genus","taxon_db":"mycobank","external_id":"5811","ncbi_id":88741,"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":787,"name":"Lecanoromycetes","rank":"class","taxon_db":"mycobank","external_id":"501486","ncbi_id":147547},{"id":845,"name":"Teloschistales","rank":"order","taxon_db":"mycobank","external_id":"90502","ncbi_id":107465},{"id":846,"name":"Teloschistaceae","rank":"family","taxon_db":"mycobank","external_id":"81793","ncbi_id":88646}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.5281/zenodo.3541304","structure_smiles":"COC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00004751467%Parietinic acid%3!CCMSLIB00004751383%Parietinic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719072%Parietinic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005720073%Parietinic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719733%Parietinic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005719734%Parietinic acid%3"},{"external_db_name":"npmrd","external_db_code":"NP0004773"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000018","name":"Anthracenes","chemont_id":"CHEMONTID:0000018","description":"Organic compounds containing a system of three linearly fused benzene rings."},"smiles":"COC1=CC(O)=C2C(=O)C3=C(O)C=C(C=C3C(=O)C2=C1)C(O)=O","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=HEULMVKOOVHXME-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001911","name":"Anthracenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001911","description":"Organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alkyl aryl ethers","Anisoles","Anthracenecarboxylic acids","Anthracenecarboxylic acids and derivatives","Anthracenes","Anthraquinones","Aryl ketones","Benzene and substituted derivatives","Benzenoids","Benzoic acids and derivatives","Carbonyl compounds","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Hydrocarbon derivatives","Hydroxybenzoic acid derivatives","Ketones","Monocarboxylic acids and derivatives","Naphthalenecarboxylic acids","Naphthalenecarboxylic acids and derivatives","Naphthalenes","Organic acids and derivatives","Organic compounds","Organic oxides","Organic oxygen compounds","Organooxygen compounds","Phenol ethers","Phenols","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 anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.","substituents":["Anthracene carboxylic acid","9,10-anthraquinone","Anthraquinone","2-naphthalenecarboxylic acid","2-naphthalenecarboxylic acid or derivatives","Hydroxybenzoic acid","Anisole","Phenol ether","Aryl ketone","1-hydroxy-2-unsubstituted benzenoid","Alkyl aryl ether","Phenol","1-hydroxy-4-unsubstituted benzenoid","Vinylogous acid","Ketone","Ether","Carboxylic acid","Carboxylic acid derivative","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002424","name":"Anthracenecarboxylic acids","chemont_id":"CHEMONTID:0002424","description":"Organic compounds containing a carboxylic acid group attached to an anthracene ring system."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002421","name":"Naphthalenecarboxylic acids","chemont_id":"CHEMONTID:0002421","description":"Compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring."},{"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/C0003670","name":"Aryl ketones","chemont_id":"CHEMONTID:0003670","description":"Organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group."},{"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/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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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 homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["anthraquinone (CHEBI:22580)","naphthoic acid (CHEBI:25483)","hydroxybenzoic acid (CHEBI:24676)","aromatic ketone (CHEBI:76224)","methoxybenzene (CHEBI:51683)","aromatic ether (CHEBI:35618)","phenols (CHEBI:33853)","enone (CHEBI:51689)","enol (CHEBI:33823)","carboxylic acid (CHEBI:33575)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","anthracenes (CHEBI:46955)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","carbonyl compound (CHEBI:36586)","benzenes (CHEBI:22712)","benzoic acids (CHEBI:22723)","organooxygen compound (CHEBI:36963)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","ketone (CHEBI:17087)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Anthraquinones and anthrones"],"pathway_results":["Polyketides"],"superclass_results":["Polycyclic aromatic polyketides"]}}